Main News Description Download Contacts Help Blog
Order Update Gallery About Us Links Forum Citation

  List of changes and improvements in newest versions of Chemcraft:

 

04/24/2017 - version 1.8 build 518 issued:

   -   (NEW) When the vibration spectrum is shown, Chemcraft can color the bands according to the types of atoms mostly involved in motion. Several coloring modes are provided, and in one of them, stretching vibrations are shown with relatively bright colors;

   -   For frequencies jobs, Chemcraft can show the list of frequencies in which the selected atoms are mostly involved;

   -   Implemented a tool which makes easier comparing two structures: if these structures have different sequences of atoms, Chemcraft can set an equivalent sequence in each of them (“Tools/Structure comparer/Update atomic sequence for best match with the structure from another Chemcraft window”);

   -   When Gaussian jobs with double hybrid DFT functionals are visualized, the energy is visualized correctly (“E2(…” string is found in the output file);

   -   NBO6 files can be visualized;

   -   Elaborated visualization of CCSD(T) geometry optimization jobs from Gaussian output files, and other such jobs with numerical gradients (previously trial geometries were shown together with optimization steps);

   -   Some code optimization;

   -   Fukui functions from NWChem output files can be visualized;

   -   Some improvements with visualization of multi-step NWChem output files;

   -   Some small elaborations with the “Set point group” algorithm;

   -   Improved visualization of NMR/PMR spectra;

   -   NMR shieldings from Priroda output files can be visualized, including NMR shieldings on dummy atoms;

   -   Small interface change: the button with “C1” symbol above the molecule’s image now shows atomic type with atomic number, not the number in the group of atoms of same type;

   -   Some small elaborations and bug fixes.

 

 

02/01/2017 - version 1.8 build 506 issued:

   -   (NEW) Pictures of molecules can be rendered in mixed display schemes. This option can be activated via “Display/Mixed” menu item or menu item “Tools/Show different layers in different display schemes” for ONIOM or EFP output files (at the left);

   -   The code for working with crystallographic data has been improved. A duplicated crystal cell can be obtained from Cartesian coordinates of atoms and the translation vectors (or lattice vectors). When .cif files are visualized, the translation vectors can be shown in text format, as well as crystal cell parameters (a, b, c, alpha, beta, gamma);

   -   Cube files produced by ORCA can be visualized correctly;

NMR shieldings from latest NWChem output files can be extracted and visualized correctly;

   -   For visualization of CIF files and some other jobs, the bonds can be identified by e simple “short contacts” algorithm: a single bond is drawn between two atoms if the distance between then is less than the sum of the Van-Der-Waals radii of these atoms;

   -   Improved visualization of Molcas output files: relaxed PES scan jobs, IRC jobs, frequencies jobs, mulliken atomic charges can be visualized. The latest format of Molcas output files has been supported.

   -   Note that for Molcas computations with symmetry, some properties from the output files can’t be visualized by Chemcraft, and in this case it is recommended to make Molcas generate .molden files which can be opened by Chemcraft;

   -   Elaborated visualization of ORCA output files in which the vibrational frequencies are printed after the initial geometry;

   -   Some code optimization for very big molecules;

   -   Fixed a bug with the Z-matrix builder: the previous version didn’t work with dummy atoms;

   -   Some small elaborations and bug fixes.

 

 

 

 

10/31/2016 - The Windows64 version of Chemcraft has been updated (build 180). It comprises all features of the latest Windows32 version. Some new bugs and problems are possible, and if you find any, you can download an old Win64 version via "Old versions" line at Download page.

 

 

09/19/2016 - new Linux version of Chemcraft (build 124) issued. This version comprises 95% of features of the latest Windows version.

  The new Linux version was compiled with another development suite (Lazarus), and it is possible that this version can have new bugs or other problems. If this version does not run on your computers, you can download previous version (build 94) via "Old versions" link at Download page.

 

 

 

08/08/2016 - version 1.8 build 489 issued:

   -   When molecular orbitals are visualized, multiple pictures of isosurfaces can be saved as jpg files (at once);

   -   Elaborated visualization of BOMD jobs from Gaussian output files;

   -   Some small elaborations with visualization of XYZ files with multiple structures;

   -   Fixed a bug which prevented reading of some ORCA output files with EPR computations;

   -   $HESS, $VEC, $GRAD sections from Gamess punch files can be quickly extracted and copied into clipboard;

   -   Output files produced by the latest version of Jaguar can be correctly visualized;

   -   CCSD energy convergence graph can be shown for Gaussian output files;

   -   The default style of atomic coordinates (e.g. standard or Xmol format) can be set via tools/preferences;

   -   In addition to energy gradient, the derivative coupling vectors and gradient

difference vectors from Gaussian output files can be visualized;

   -   Latest ORCA output files can be visualized;

   -   ORCA output files with broken symmetry computations can be correctly visualized;

   -   Added “CPK coloring” display scheme;

   -   Implemented visualization of VCD spectrum from Gaussian output files (dip. strengths, rot. strengths graphs can be shown);

   -   Fixed some small bugs;

 

 

03/15/2016 - version 1.8 build 486 issued:

   -   (NEW) Gaussian output files with Born Openheimer Molecular Dynamics (BOMD) jobs can be correctly visualized. The program can draw the graph “Kinetic energy vs time in femtoseconds”, “Potential energy vs time in femtoseconds”, “Chosen geometrical parameter vs time in femtoseconds”, “First geometrical parameter vs second geometrical parameter”. The animation of BOMD job can be saved as animated gif file;

   -   When Cif, Crystal, Shellx, VASP output files are visualized, the coordinates shown can be converted back to fractional;

   -   For PES scan graphs, the graph “parameter specified by selected atoms vs scan step number” can be shown;

   -   By default, bonds extracted from Gamess output files are not shown on the image;

   -   Fixed a small bug with visualization of orbitals (previously alpha-beta total density was not shown).

 

 

 

02/17/2016 - version 1.8 build 478 issued:

   -   (NEW) implemented the Structures Combiner tool (“Tools/Structures combiner” menu item), which allows you to quickly create new molecular structures if you have computed some structures of close homologues. An illustration of this feature can be seen here;

   -   Some elaborations with visualization of VASP outcar files;

   -   Added more groups to “Set point group” tool;

   -   MOs from Priroda output files can be now visualized;

   -   Initial guess orbitals from Gamess output files can be now visualized;

   -   Latest Dalton ouput files can be now visualized;

   -   NMR chemical shielding values from Dalton output files can be visualized;

   -   Some elaborations with visualization of PDB files;

 

 

01/15/2016 - version 1.8 build 472 issued:

   -  Fixed a bug with “Set point group” utility. In the previous version, this bug sometimes did not allow setting a correct point group.

  Note that the option “Show convergence to point group during optimization” can work with problems sometimes. More reliable way to build this graph is to choose “Set point group” for each step of the geometry optimization and see the displacement value;

   -   The utility for generation of input files with non-standard basis sets now supports Gaussian input format.

 

 

 

12/29/2015 - version 1.8 build 462 issued:

   -   (NEW) Collision diameters of molecules can be now computed. These diameters can be used in mass spectrometry, etc. The description of the calculation method is available at this page;

   -   For geometry optimization jobs, the graph “Step N vs proximity to symmetry point group” can be shown. This graph can be useful if you want to check, whether your molecule is symmetrical. For example, if you have performed a computation with a symmetry, and want to know whether your optimized structure is a local minimum or a saddle point, and you don’t have analytical frequencies, you can slightly distort your structure and perform a computation in C1 symmetry – you will see with this graph, whether the structure converges to your point group within the optimization;

   -   When centroids are added to the molecule via “Edit/Insert dummy atom into center of selected”, these centroids can be stored for each optimization step in geometry optimization job (each optimization step will contain correct centroid). See Job Tools menu (button “Tools” at the left);

   -   Visualization of .cif files {and other files with crystallography information} has been elaborated. Crystal subcells with custom coordinates can be visualized (e.g. one can draw 1*1*2 or 2*3*4 subcells). Cells with floating boundaries can be visualized too (e.g. the program can render only atoms with X fractional coordinate from -0.2 to 1.2);

   -  The spectrum graph can be inverted;

   -   When Chemcraft reads an output file and too many dotted bonds are shown (e.g. with Gamess computations), these bonds can be removed for all geometries from the job;

   -  PDB files with superimposed structures can be visualized correctly;

   -  PCM spheres from Gaussian09D output files can be visualized;

   -  The code for visualization of orbitals from Gamess or Firefly output files has been rewritten. Initial MOs from GAMESS output files can be now rendered. Boys orbitals, CIS natural orbitals, PCM MOs and their energies can be now visualized;

   -  Atomic charges from some Molpro files, which were not visualized previously, can be now visualized;  

   -   PDB files generated by Mercury can be correctly visualized;

   -   Added a feature with cube operations: one can obtain a cube of absolute value of another cube;

   -   Some elaborations with visualization of .cif files;

   -   Some small elaborations;

   -   Fixed some small bugs.

 

 

09/03/2015 - version 1.8 build 445 issued:

   -   (NEW) for raman spectra, raman intensities can be computed in addition to simple visualization of raman activities (which are not the real intensities). To compute the intensities, one must type the temperature and the frequency of the incident (excitation) laser line. The formulas for computation are shown in the Help file;

   -   VASP movie files (with .vasp extension) can be visualized;

   -   When .cif files are read, the lattice vectors are shown in Abstract (their XYZ values). The same when the fractional coordinates are converted into Cartesian;

    -   For optimizations or PES scans of excited states (Gaussian 09 calculations), valid energy is shown (previously only the energy of ground state was extracted and shown). Besides that, individual TD spectrum for each optimization step of such job can be shown;

   -   Output files in Unicode format generated by the latest versions of Orca can be visualized;

   -   Files in Object File Format (.off) generated by Gaussian (with cavity information for solvation modeling) can be visualized;

   -   Gamess output files with opt+freq computations, in which the frequencies are printed both at the beginning and at the end of the file, are visualized correctly;

   -   When Gamess input files with non-standard basis sets are prepared, individual basis set can be specified for individual atoms in molecule;

   -   In Coord mode, atomic coordinates can be shown with 12 digits after the decimal point.

 

The version for Windows64 has been updated too.

 

 

07/02/2015 - version 1.8 build 436 issued:

   -   (NEW) Implemented basic support of PSI output files (geometries, forces, frequencies, dipole moments, energies and SCF/CC convergence graphs can be visualized);
   -   Labels on atoms are shown with small digit characters (e.g. not CH3 but CH3, not H+ but H+). This option is mostly useful for 2d style;
   -   MDL molfiles can be both opened and saved (both v. 2000 and v.3000);
   -   Anharmonic spectra from Gaussian 09 D output files can be visualized (fundamental bands, overtones, combination bands can be shown on one graph);
   -   Implemented visualization of XYZ files with multiple structures produced by Empire (atomic properties from these files can be visualized as well);
   -   In Coord mode, bonding information can be written or read;
   -   Fixed some bugs with visualization of Gaussian file with frequency computation with frozen atoms;
   -   When spectrum/scan graphs are drawn, moving the mouse over a band/step shows its number;
   -   When multiple XYZ files contain energies, these energies can be shown on graph (“Tools/Data summary”); see example in /Chemcraft/samples/MultXYZ/caffeine.xyz. A table with energies can be shown or exported as well;
   -   Fixed some bugs with visualization of PDB files;
   -   Some elaborations concerning the features for creating publication-ready pictures;
   -   Some elaborations with saving 2d style pictures as metafiles;
   -   Some small elaborations with saving .sdf files;
   -   When .cif files are visualized, the distance cutoff can be increased so there will be no overlapping atoms on the image (this feature can be illustrated by /Chemcraft/Samples/Cif/ZnO.cif file);
   -   When a geometry optimization is performed in Gaussian in Cartesian coordinates, there are used some internal coordinates (distances, angles, dihedrals) which really specify the geometry. These coordinates can be visualized by Chemcraft (Tools button at the left).
   -   For Gaussian output files with scan jobs, the scanned parameter can be quickly shown on the image;
   -   The archive of sample files has been extended, to better illustrate the visualization possibilities of Chemcraft.


05/31/2015 - version 1.8 build 429 issued:

   -   (NEW) Added four display schemes, in which only atom captions and simple lines are shown ("Display/2d style"); in these schemes the image of a molecule looks like a 2d picture created e.g. in Chemdraw.
   If you need to adjust the picture rendered by Chemcraft (e.g. alter the position of some lines), you can copy it as a metafile ("Edit/Copy image/Copy lines and labels separately") and then edit in a editor like Word.
   The format of display schemes has been changed, so if you install this version of Chemcraft over old one, previous custom display schemes will be lost;
   -   (NEW) Implemented the automatic construction of Z-matrixes. This tool can be useful, for example, if you need to perform a PES scan of a big molecule in Firefly. In this case, you should firstly start building the Z-matrix manually, specifying the parameter to scan (distance, angle), and then press "Complete automatically" button in the Z-matrix builder (for creating a Firefly input file with PES scan, see a sample file in Chemcraft/Jobsbase folder). This tool works properly if all bonds in your molecule are set.
   Currently this utility is not fully complete; in particular, it does not enclose rings in molecules. We appreciate feature requests concerning this utility;
   -   The algorithm of bond identification has been improved (it now uses angle cutoff and atom valence information). If Chemcraft still incorrectly identifies bonds for your molecules, or if you want to view aromatic bonds for cycles instead of double bonds, choose "Tools/Chemcraft incorrectly:";
   -   The archive of standard molecular fragments has been extended with some new fragments: amino acids, DNA fragments, porphyrins, and coordination sites needed in inorganic chemistry (e.g. MeX6). 
   Currently the standard possibilities of working with molecular fragments are not sufficient for all tasks, but one can construct any molecule using some simple tricks: for example, adding a standard fragment to the molecule and then altering the types of atoms in it, altering the bond lengths, setting the symmetry, etc. To attach a bidentate ligand to the molecule, one can add a temporary dummy atom to this ligand and then use the "Edit/Unite two groups" option;
   -   The interface for constructing molecules (dragging molecular fragments) has been made more understandable;
   -   The "Set point group" tool is supplemented with O, Oh, I, Ih point groups;
   -   Fixed some problems with visualization of frequencies from VASP outcar files;
   -   Some additional elaborations with the "Set point group" tool;
   -   Implemented visualization of MDL molfiles V2000 (.mol);
   -   Structures can be saved as Tinker files (the user needs to manually specify atom types in the force field);
   -   Added the possibility to set common orientation for all structures in an optimization/scan job ("Tools" button at left bottom corner). This feature can be helpful if in an output file with e.g. optimization the standard orientation of molecule changes within the optimization steps, so it is inconvenient to view the optimization convergence (the molecule is often turned over while you click on tree nodes corresponding to individual optimization steps). When this feature is used, Chemcraft compares all structures from the file (similar to the RMS comparer) and turns them to look similar;
   -   NBO files with symmetrical molecules can be now visualized (earlier Chemcraft showed an error message when trying to open these files);
   -   When a script is created for converting multiple files info .mfj files, the atomic properties (e.g. mulliken charges) can be saved in these mfj files;
   -   The code for saving animated gif files has been rewritten, and very large gif files can be now generated. Currently the new code does not support saving transparent gifs, so if you need this feature, please email to us with this request or install a previous build of Chemcraft;
   -   Our programs for creating batch files (for Gaussian, WinGamess and PCGamess/Firefly) have been incorporated into Chemcraft. If you need same tools for other QC packages, please email to us with the feature request;
   -   The style of displayed spectrum (vibrational, electronic, NMR), scan graph and MO energies diagram can be saved;
   -   Certain atoms and atom types can be hided on the image;
   -   Mopac charges from Gamess output files can be visualized;

   -   Custom animated gif files can be built from several bitmap or jpeg files;
   -   Some small elaborations concerning working with cube files;
   -   Some small fixes.

 

 

 

 

02/05/2015 - version 1.8 build 405 issued:

- (NEW) Implemented basic support of Molcas ouput files (geometries, energies, SCF convergence, Mulliken charges, Mulliken bond orders);
- EPR coupling constants from ORCA files can be visualized;
- The interface for adding custom vectors/planes into the drawn scene is made over, now these objects are specified in the form of text (so the user can easily copy/paste this texts or generate them using his own program). Standard vectors (axes, vibrational displacement, energy gradient, etc) can be converted into text ("Edit/Add custom vectors and planes/Update from shown"), so one can easily modify them, e.g. to delete some vectors;
- Elaborated visualization of latest QChem output files;
- Files with crystal cells generated by CRYSTAL program can be visualized (they must have .opt extension);
- The results of Scan/IRC job can be saved into .xyz file with multiple structures;
- When the fractional crystallographic coordinates are converted to Cartesian, the lattice vectors, crystal cell borders and duplicated cell can be visualized;
- Improved the Fragments Extractor for visualization of .cif files;
- When multiple .mfj files are saved, the original file names of the opened files can be used, and the atomic properties can be written in the saved files;
- Some small elaborations.


 

12/18/2014 - version 1.8 build 396 issued:

   -   Unlike the previous build, this version can run under Wine (in Linux);

   -   Some elaborations with the “Set point group” tool. Previously Chemcraft could fail identifying point groups for molecules with highly degenerate moments of inertia; we added two slow modes which find groups orientations almost always (use the “Random rotations” mode if your molecule has close moments of inertia);

   -   Added some tools for specifying the position and orientation of the view “Camera”;

   -   Some small elaborations.

 

 

12/03/2014 - version 1.8 build 395 issued:

   -   (NEW) Structural parameters (bond distances, etc) from .cif files can be extracted and shown on the image (“Crystallography tools/Show structural parameters from the file” at the left). These parameters must be already computed by the programs which generates .cif files. Because in crystallography the position of an atom is not a precise point, but instead a smudge of electron density, spread over a (typically) non-spherical area, these parameters are more accurate, than the parameters, calculated by the Cartesian coordinates of atoms (previously Chemcraft, as many other CIF viewers, offered only the “click the atoms and see the distance between them” feature);
  We have elaborated visualization of .cif files in Chemcraft, but still there are possible problems with the cif files generated by some programs, which are considered by Chemcraft as non-standard. If you find any such problems, please email to us and sent to us these cif files;
   -   If Chemcraft incorrectly identifies bonds in your molecule, you can quickly alter the tables of standard bond lengths (“Tools/Chemcraft incorrectly identifies…”);
   -   Atomic charges and other atomic properties can be visualized not only as captions, but also as colors of atoms (Tools button / “Color atoms by atomic properties”);
   -   Implemented a Windows command-line option (-c command) to convert any file (e.g. output) into an .xyz (structure), .mfj (MFJ structure) or .jpg (image) files. To use this feature, type in the command line e.g. the following:

C:\Chemcraft\Chemcraft.exe -c nh3.out nh3.xyz
C:\Chemcraft\Chemcraft.exe -c nh3.out nh3.mfj
C:\Chemcraft\Chemcraft.exe -c nh3.out nh3.jpg

This tool allows you to create batches for converting multiple files e.g. from output to .mfj format;
   -   Added the possibility to generate simple .bat scripts for using the feature mentioned above, e.g. to convert all output files from a specified folder into MFJ files (Tools/Scripts menu item);
   -   NMR spectrum can be shown ("Tools" button / Show atomic properties table / Show NMR spectrum);
   -   Frequencies from GAMESS output files with EFP (QMMM) atoms can be visualized;
   -   Very large .xyz files (e.g. with MD trajectories) with multiple structures (2 GB or more) can be opened;
   -   Implemented visualization of .sdf files;
   -   Structures can be saved as .sdf files;
   -   Tinker files can be visualized (they must have .tnk extension);
   -   ONIOM layers from Gaussian09 output files can be visualized;
   -   Added the possibility to “release” all labels on atoms, bonds, axes vectors, etc., so you will be able to modify the position, font of these labels (“View/Release all captions”);
   -   Multiple files can be opened at once (“File/Open multiple files”). To open all files from a folder, use Ctrl+A;
   -   Multiple files can be saved (several images, several .mfj files, etc);
   -   NBO files generated by GenNBO6 can be correctly visualized;
   -   IR and raman intensities from Jaguar output files can be visualized;
   -   Atomic charges from Gaussian 09D output files can be visualized;
   -   Fixed a bug with saving cube files (previously negative values were saved as zeros);
   -   Fixed a bug which prevented visualization of some files in Molden format, containing orbitals, generated by Molpro;
   -   Added the possibility to distort a molecule along a normal mode and get new atomic coordinates (e.g. to determine the transition states connected with a 2nd order saddle point);
   -   In previous versions, when .mfj files were generated by Chemcraft, atomic masses higher than 28 (Si) were cropped to 28. This has been removed now;
   -   Added “View/Show only hydrogens involved in H-bonds” menu item;
   -   Fixed an old bug with “atoms with grid” display style, which occurred sometimes. Choose “Display/Publication 2” to see this elaboration;
   -   MO energies diagram from Orca output files can be visualized;
   -   Removed problems with visualization of Crystal14 output files;
   -   Energy gradient from NWChem 6 output files can be visualized;
   -   The feature is provided for getting coordinates from vibrational modes ("Tools/Get displaced geometry" at the left);
   -   Fixed some small bugs.

 

  This version is protected by a new anti-hacker program (The Enigma Protector), and because of that, sometimes antivirus programs can think that Chemcraft is infected by a virus. If such problem occurs, you can install an older version of Chemcraft.


11/20/2013 - version 1.7 build 382 issued:

   -   (NEW) An utility to merge multiple structures into one is provided. To test how it works, open the file /samples/MultXYZ/benmerge.xyz in Chemcraft folder, select one atom and choose “Tools/Merge structures from multiple XYZ files”. If too many bonds are shown, choose “Edit/Clear bonds”. This tool can be used to compare crystallographic and computed structures;

   -   CIF files produced by CASTEP program are correctly visualized;

   -   TD spectra from latest NWChem output files are correctly visualized;

   -   Multiple XYZ files produced by Turbomole are correctly visualized;

   -   Visualization of Gamess output files with unconverged SCF cycles is made more correct;

   -   Ghost atoms from Orca output files are correctly visualized;

   -   On the “Show spectrum” form, the right text window with values can be resized (dragging the vertical splitter at its left side);

   -   Atomic charges and NMR shielding values are read from Gaussian09 output files;

   -   Anharmonic frequencies (VSCF output) from GAMESS-US output files can be shown on graph;

   -   Thermochemistry data from Gaussian output files with frequencies are extracted and shown on the Abstract tab;

   -   Added some options to CIF files visualization;

   -   Some small elaborations.

 

03/26/2013 - version 1.7 build 375 issued:

   -   Priroda output files with IRC jobs can be correctly visualized;

   -   Pipek-Mezey localized orbitals from Firefly output files can be visualized;

   -   Elaborated visualization of latest Crystal output files;

   -   Elaborated reading of energies from some Gamess-US output files;

   -   When creating sections for Gamess-US input files with non-standard basis sets, in $ECP sections all atoms are enlisted (previously only symmetry unique atoms were enlisted there);

   -   Oscillator strengths from Firefly output files with XMCQDPT spectra are calculated more correctly (f=(2/3)*D^2*(Ei-E0));

   -   Fixed a bug with visualization of some Moden files (in previous version, the MOs were not extracted from these files);

   -   Fixed a bug with visualization of some VASP output files;

   -   Fixed a bug with visualization of some Molden files generated by Molpro;

   -   The automatic angles cleaning is elaborated. For example, if you add H2O ligand to a metal (select the metal atom and add O, H, H atoms), select the MeOH2 fragment and choose “Edit/Clean/Set standard angles” to make the Me-O-H angles correct;

   -   Frequencies from latest ADF output files can be visualized;

   -   Latest Turbomole output files can be visualized;

   -   Fixed a small bug with visualization of some CIF files;

   -   Some small elabotations.

 

10/06/2012 - version 1.7 build 365 issued:

   -   (NEW) implemented visualization of VASP POSCAR/CHGCAR and output files (geometries, frequencies, crystal cells can be visualized);  

   -   (NEW) Visualization of crystallography information files (.cif) has been significantly improved. Chemcraft can show lattice vectors and the unit cell boundaries, asymmetric unit, symmetry equivalent positions (non-normalized coordinates), unit cell contents (normalized coordinates), duplicated cell;

   -   (NEW) Implemented support of Shellx output (.res) files: as for .cif files, asymmetric unit, symmetry equivalent positions, etc can be visualized;

   -   Implemented the Fragments Extractor, which can extract groups of atoms from big molecules (for example, from duplicated crystallographic cells) using the bonding information;

   -   Implemented visualization of Gaussian output files with periodic boundary conditions (the unit cell can be duplicated and the lattice vectors can be shown);

   -   Visualization of CRYSTAL output files has been improved too;

.mfj files with multiple structures can be visualized; .xyz files with multiple structures can be converted into .mfj format. Chemcraft can save .mfj files with charges on atoms taken from Gaussian/Gamess/etc output files;

   -   Elaborated visualization of some Firefly output files with IRC jobs;

   -   Elaborated visualization of TD spectra from latest NWChem output files;

   -   Frequencies from Gaussian output files with frozen atoms can be visualized;

   -   Trajectories can be animated (from XYZ files with multiple structures);

   -   Fixed a bug in bond determination algorithm (this bug arose when using “Tools/Supporting/Update possible bond lengths table” to adjust the tables of standard bond lengths);

   -   Fixed some small bugs.

 

  The version for Windows64 has been updated too. 

 

05/16/2012 - version 1.6 build 356 issued:

   -   Fixed a bug with setting symmetry point group (in previous build, the symmetry planes were invisible);  

   -   When a fragment is “dragged” on the image using the mouse, it can be rotated not only using Num1-Num9 keys, but also with buttons at the right bar (this option allows complex geometry modifications to be performed using the mouse only);

   -   Added the possibility to show scan graph with a parameter specified by 2,3 or 4 selected atoms as  X (instead of the parameter scanned in the computation).

 

 

04/10/2012 - version 1.6 build 355 issued:

   -   (NEW) Implemented basic support of CFour output files (geometries, optimization steps, frequencies, SCF and CC cycles, energies can be visualized);  

   -   (NEW) Molecular orbitals from Orca output files can be visualized (“printbasis” and "largeprint" options must be specified in the input file);

   -   ONIOM layers from Gaussian output files with ONIOM computations can be visualized (with colored atoms);

   -   Fixed some bugs with visualization of latest ORCA output files;

   -   Cubes obtained by operations (summation, substraction, etc) can be saved into cube files;

   -   Cubes can be multiplied or divided into a specified value;

   -    Transparent planes can be added to the image of molecule;

   -   Dihedral angles are shown on the image with transparent planes (this option can be disabled via “Tools/Preferences/Interface/Select dihedrals…”);

   -   In the window with selection of orbitals, one can quickly select all orbitals in a specified range (select 2 orbitals defying the range and press the button “[.]”);

   -   Some small elaborations.

The price of Chemcraft was increased (160 USD for academic users). The mail reason is that we offer free updates for registered users, and the new price includes all these updates.

 

 

12/16/2011 - version 1.6 build 350 issued:

   -   Fixed a bug with visualization of MOs from Gaussian output files with beta orbitals (MOs weren’t rendered in some cases);

   -   Elaborated visualization of latest GAMESS-US (2011 release) output files with optimization jobs;

   -   Elaborated visualization of Gaussian output files with trajectory jobs;

   -   Dalton2011 output files can be visualized;

   -   Fixed a small bug with visualization of mulliken bonds from some GAMESS-US output files.  

The Linux version of Chemcraft has been updated too.

 

 

08/31/2011 - version 1.6 build 348 issued:

   -   (NEW) implemented basic support of CRYSTAL output files (optimization steps, vibrational modes, IR spectra can be visualized);
   -   Ghost atoms from Orca output files can be correctly visualized;
   -   Dummy atoms from Gaussian output files with ONIOM computation and "nosymm" option can be correctly visualized;
   -   ONIOM energy is extracted correctly from Gaussian output files;
   -   CASSCF energy is extracted correctly from Gaussian09 output files;
   -   EFP atoms can be visualized from GAMESS-US output files;
   -   GAMESS-US and Firefly output files containing only EFP atoms can be visualized;
   -   GAMESS-US and Firefly input files containing EFP atoms can be visualized;
   -   TDDFT spectra from GAMESS-US output files can be visualized
   -   XMCQDPT spectra from Firefly output files can be visualized;
   -   Anisotropic Spin Dipole Couplings are extracted from Gaussian output files;

 

 

05/17/2011 - version 1.6 build 344 issued:

   -   (NEW) Implemented basic support of Spartan verbose output files (geometries, vibrational modes, dipole moments, atomic charges, NMR shieldings, TD spectra can be visualized);
   -   (NEW) Total SCF density, spin density (the difference between all occupied Alpha and Beta MOs density) and the difference between selected Alpha and Beta MOs can be visualized.

 

 

01/23/2011 - version 1.6 build 342 issued:

   -    (NEW) the exact mass of molecule can be computed using two methods (by isotope redundancies and isotope masses);

   -   MM and EFP geometries can be visualized from Gamess-US output files with QMMM and EFP jobs;

   -   Custom vectors can be drawn on the image.

 

10/14/2010 - version 1.6 build 338 issued:

   -    (NEW) The program has been supplied with an archive of Gamess-US, PCGamess/Firefly, Gaussian, Molpro and Dalton input files with different types of computation (single point, optimization, frequencies, PES scan, spectra, etc) and different methods. This archive can be useful for non-experienced quantum chemists. In most cases, it is sufficient to replace the Cartesian coordinates and alter some additional information in the input file from the archive to adapt it for a new job. We think that using this archive can be more convenient than using GUIs for preparing input files. The archive is protected with password; to get the password, one must purchase Chemcraft;

   -   CD spectra from latest ORCA output files can be visualized;

   -   For colored planes and isosurfaces, the color map can be shown on the image (in the Windows version of the program);

   -   Coordinates of atoms can be exported in Molpro and Dalton format (via Coord mode);

   -   Z-matrix can be built in Molpro format;

   -   Gaussian09 output files with IRC jobs can be correctly visualized;  

   -   Latest Gamess-US output files with IRC jobs can be visualized; 

   -   Turbomole output files with transition state search can be visualized;  

   -   A bonded group of atoms can be quickly selected ("Edit/Select all atoms bonded to selected one");  

   -   Some small improvements.  

  The new Linux version with same elaborations has been issued too (build 92).

 

06/20/2010 - version 1.6 build 332 issued:

   -    (NEW) Implemented support of Molden format (geometries, frequencies, SCF cycles and orbitals can be visualized);

   -   Fixed a bug with visualization of MOs from Gaussian output files (a crush could arise in some cases when trying to render orbitals);

   -   Frequencies can be visualized from Gaussian09 output files with freq=hpmodes calculation;

   -   MOs from Firefly output files with IRC calculations can be visualized;

   -   Added “Hide hydrogens”, “Hide dummies” option;

   -   Fixed some small bugs.

  The new Linux version with same elaborations has been issued too (build 89).

01/24/2010 - version 1.6 build 322 issued:

   -   (NEW) Implemented basic support of QChem output files (geometries, vibrational modes, dipole moments, SCF cycles, Mulliken charges can be visualized);
   -   MOs from Gaussian09 output files can be visualized;
   -   Charges from Jaguar output files are correctly visualized;
   -   Fixed a bug with visualization of Dalton output files;
   -   Some elaborations with the "Set point group" utility;
   -   Some small improvements.

  The new Linux version with same elaborations has been issued too (build 88).

 

09/10/2009 - version 1.6 build 315 issued:

   -    (NEW) Implemented basic support of Turbomole input and output files (starting/optimized geometries, vibrational modes, dipole moments, scf cycles, NMR shieldings can be visualized);

   -   Gaussian09 output files can be correctly visualized;
   -   Z-matrix can be built in Gamess format (with $ZMAT section);
   -   PES scan jobs from Priroda output files can be correctly visualized;
   -   Improved visualization of frequencies from Priroda output files;

   -   Animations can be saved with designations of structural parameters (distances, etc).

  The new Linux version with same elaborations has been issued too (build 85).

 

02/08/2009 - version 1.6 build 304 issued:

   -   (NEW) implemented an utility which can scan all output files in selected directory and show found jobs in a hierarchical list. This tool works with Gaussian output files only;

   -   (NEW) Implemented basic support of ORCA input and output files and cubes (geometries, optimization steps, vibrational modes, mulliken charges, dipole moment, SCF iterations, TDDFT electronic spectra, relaxed PES scan jobs can be visualized);

   -   Implemented visualization of mcqdpt2 orbitals and electronic spectra from PCGAMESS/Firefly log files;

   -   For geometry optimization jobs from GAMESS/Firefly and Gaussian output files, graph of max/RMS gradient vs. optimization step number can be shown;

   -   Added the graph of lambdas and "delta energy" values vs. optimization step number from PCGAMESS/Firefly log files;

   -   Molpro, NWChem and Jaguar input files with Cartesian coordinates can be visualized;

   -   Fixed a bug which in some cases didn't allow MOs from outdated versions of PCGamess to be visualized;

   -   Fixed a bug which didn’t allow MOs from Gamess output files with more than 100 atoms to be visualized;

   -   Fixed some small bugs.

  The trial period was increased to 150 days. 

  The licensing period was increased to 6 years (the period while registered users of Chemcraft can get new registration keys at Update page of Chemcraft website). 

 

10/10/2008 - version 1.6 build 294 issued:

   -   (NEW) Implemented basic support of Mopro format (geometries, cartesian optimization steps, vibrational modes, energies, SCF iterations,  mulliken charges, dipole moments can be visualized);

   -   (NEW) Implemented basic support of Dalton format (geometries, optimization steps, vibrational modes, forces, energies, SCF iterations, dipole moments);

   -   The "Set point group" utility has been made more compatible with Gamess;

   -   Utility for creating Gamess input file sections with non-standard basis set now works with the latest EMSL format;

   -   Added the help file in HTML Help format which can be viewed under Windows Vista;

   -   Some small improvements and bug fixes.

  The trial period was reset. 

 

07/16/2008 - A version of Chemcraft for Linux has been released (commercial). Unfortunately this version has some disadvantages, we were unable to make it as efficient as the Windows version. Some Chemcraft features have been disabled in the Linux version (saving Gif animations, RMS comparing structures). The price of the Linux version for academic users is 65 USD. 

 

04/11/2008 - version 1.5 build 286 issued:

   -   (NEW) Implemented an utility for creating animations in the form of animated Gif files (animations of frequencies, scan steps, rotation of the molecule);

   -   (NEW) Implemented basic support of Jaguar format (geometries, vibrational frequencies, forces, mulliken atomic charges can be visualized);

   -   Images can be saved into file in Gif format with transparent background;

   -   Fixed a bug which didn't allow the program to be run in trial mode since a specific date.

 

10/04/2007 - version 1.5 build 282 issued:

   -   The default style of labels and lines representing structural parameters (distances, angles) can be saved as display scheme parameters;
   -   The default style of vectors (representing vibrational displacements, axes, dipole moment, etc) can be saved as display scheme parameters;
   -   ADF output files with analytical frequencies can be visualized;
   -   Some small elaborations.

 

03/05/2007 - version 1.5 build 276 issued:

   -   This version can work under Windows Vista (previous versions didn't run under it).

 

12/06/2006 - version 1.5 build 275 issued:

   -   (NEW) Implemented visualization of MO energies from Gaussian/Gamess output files in the form of diagram;

   -   Orbitals from Gaussian files with spherical G functions (9G) can be visualized;

   -   The database of molecular fragments was extended;

   -   XYZ axes can be centered on the molecule (by default);

   -   Implemented simple support of Gaussian (.gjf) and Gamess (.inp) input files (only files with Cartesian coordinates can be visualized);

   -   Implemented visualization of crystallography .cif files;

   -   Some small elaborations. 

 

10/29/2006 - version 1.5 build 269 issued:

   -   Fixed a bug with setting dihedral angles in molecule (in the previous version, the dihedrals were set with wrong sign);

   -   Fixed a bug with visualization of MOs from some Gaussian output files with geometry optimization (in earlier versions, when MOs were rendered from a file having input orientation, in some cases the MOs and atoms could be drawn in different orientations);

   -   Fixed some small bugs.

 

09/03/2006 - version 1.5 build 264 issued:

   -   (NEW) Implemented visualization of NBO files (the program reads .31 files, and optionally .32 - .40 files and NBO output files in addition to them);
   -   The interface for adding atoms/fragments to the molecule has been made more standard, as it is implemented in other programs (to add a fragment to the molecule, one should select it in the list and then left-click on the main molecule's image);
   -   Fixed a bug with visualization of MOs from some Gaussian log files;
   -   TDDFT spectra from ADF log files can be visualized;
   -   Elaborated "Set point group" utility;
   -   Some small improvements with graphics and interface;
  The trial period was reset (previous users will be able to freely use Chemcraft for additional 90 days). 

 

07/21/2006 - version 1.5 build 260 issued:

   -   Fixed a bug which caused program crash when opening a file. This bug occurred with previous versions of the program (not activated by the registration key) since a specific date.

 

05/12/2006 - version 1.5 build 258 issued:

   -   Localized Boys orbitals from GAMESS output files can be visualized;

   -   Added possibility to save atomic coordinates in GAMESS input format with symmetry unique atoms only;

   -   Fixed a bug with reading of Hirshfeld charges from ADF log files: previous version didn't reorder atoms for correct visualization of these charges;

   -   SCF convergence graph from recent GAMESS-US output files can be shown;

   -   Some small elaborations with spectrum/scan graph style settings. 

 

04/25/2006 - version 1.5 build 254 issued:

   -   Improved support of NWChem output files (energies, IR and TDDFT spectra, atomic charges, GIAO shielding values and dipole moments are extracted from the files, and some other improvements);

   -   Relaxed PES scan jobs from PCGAMESS files can be visualized;

   -   NBO bonds are extracted from PCGAMESS log files;

   -   Gamess and Gaussian output files with opt+freq jobs are correctly visualized;

   -   Default isosurface style and default style of labels on atoms can be saved as display scheme parameters (via "Display/Customize");

   -   Labels on atoms and bonding information can be saved in .xyz files;

   -   Added some options to isosurface style and labels style settings;

   -   Some improvements with visualization of ADF log files;

   -   Implemented simple support of GAMESS punch files (only symmetry unique atoms are shown, without visualization of MOs) and ASCII ADF TAPE21 files (geometries only);

   -   Fixed a problem with visualization of MOs from GAMESS-US log files (previously the orbitals weren't extracted from the files produced by recent version of GAMESS-US and WinGamess);

   -   Fixed some small bugs. 

   -   The trial period was increased to 90 days;

 

12/02/2005 - version 1.5 build 248 issued:
   -   (NEW) Basic support of NWChem format is implemented (this support is rather simple at the moment and covers only basic job types); 
   -   (NEW) An utility for computing root-mean-square displacements of Cartesian atomic coordinates in two structures is implemented ("Tools/RMS compare structures" menu item); 
   -   Utility for adjusting bond length tables used in automatic bonds identification ("Tools/Supporting/Update possible bond lengths table") is improved. Before applying changes, it shows a list of bonds to be updated and asks the user to confirm the changes. Its algorithm has been elaborated too. This utility can be useful if Chemcraft incorrectly identifies bonds in your molecules; 
   -   Implemented visualization of CIS, TDDFT spectra from PCGAMESS files; 
   -   ZINDO, CIS spectra from Gaussian98/03 log files can be visualized; 
   -   XYZ files with multiple structures can be correctly visualized; 
   -   Some elaborations with the Z-matrix Builder; 
   -   Some other improvements and bug fixes.
 

09/16/2005 - version 1.5 build 245 issued:

   -   (NEW) Implemented visualization of TDHF or TDDFT spectra from Gaussian98/03 log files; 
   -   (NEW) Implemented Lorentzian/Doppler broadening of spectral lines for vibrational and TD spectra;
   -   SCF convergence graph can be shown for individual structures read from Gaussian98/03 or GAMESS-US output files;
   -   Added the possibility to customize the style of spectrum or scan graph; 
   -   Atomic charges from Natural Population Analysis in Gaussian98/03 log files can be shown on the image; 
   -   Multiple atoms can be selected by a frame; 
   -   Added Dn, T, Td groups to "Edit/Set point group" items; 
   -   Some bug fixes (in previous versions an error message occurred when one used the "Copy page" option and then immediately selected an atom, and the Source mode didn't show some part of Gaussian log files). 


06/22/2005 - version 1.5 build 242 issued:

   -   (NEW) Added "Drag fragments" mode which allows the position and conformation of radicals to be quickly modified;

   -   New point groups added to "Edit/Set point group" items: S2n, Cnh, Dnd, Dnh;

   -   Improved algorithm of point group axes identification (however, it works slower for large molecules);

   -   Added "File/Reopen" menu item;

   -   Added possibility to specify the color of negative isosurface (shown with "Both-signed" button pressed);

   -   Added some possibilities to translate atomic coordinates in molecule (e.g. to move the coordinate center to a selected atom);

   -   This version has been supported with installation module. Unlike previous versions, it is registered in Windows when being installed, and its uninstallation can be performed via "Add or remove programs" list. Chemcraft can be now installed over a previous version keeping old display schemes, fragments, etc;

   -   Language corrections in Help file;

   -   Some interface modifications (Data Explorer window has been docked to main window);

   -   Fixed some small bugs (of little significance);

 

05/15/2005 - version 1.4 build 239 issued:

   -   Some improvements with visualization of Gaussian03 and Priroda output files.

 

04/30/2005 - version 1.4 build 238 issued:

   -   Added possibility to save files in XMOL format and slightly elaborated reading of ADF log files.

 

04/12/2005 - version 1.4 build 237 issued:

   -   Added possibility to view optimization convergence graph (energy vs optimization step);

   -   Some small elaborations.

 

04/07/2005 - version 1.4 build 236 issued:

   -   (NEW) Implemented basic support of ADF log files (individual geometries, optimization steps, vibrational modes from the file can be visualized);

   -   Pipek-Mesey localized orbitals from GAMESS-US log files are now visualized;

   -   Some small improvements.

 

03/01/2005 - version 1.4 build 234 issued:

   -   Interface for building Z-matrix is somewhat improved;

   -   Some bug fixes (optimization steps from Gaussian files weren't read in some cases; converting MOs from some Gaussian files to input format didn't work);

   -   Some improvements concerning automatic bonds determination.

 

02/22/2005 - version 1.4 build 233 issued:

   -   (NEW) A very easy to use utility for setting a specified symmetry point group is implemented. The program automatically finds most applicable group axes orientations and shows a list of them to the user. This utility is activated via "Edit/Set point group" menu items. The point groups Ci, Cs, Cn, Cnv are implemented;

   -   The interface for adding custom fragments to standard set is simplified;

   -   Fixed some small bugs concerning visualization of orbitals.

 

02/13/2005 - version 1.4 build 232 issued:

   -   Raman intensities are now read from GAMESS log files;

   -   Some small elaborations, bug fixes.

 

01/03/2005 - version 1.4 build 230 issued:

   -   Elaborated reading of Gaussian98 files (some errors with visualization of orbitals and atomic properties have been fixed);

   -   Improved automatic bond determination (bonds with heavy atoms, transition elements are now determined correctly in most cases).

 

12/22/2004 - version 1.4 build 229 issued:

   -   Some elaborations concerning support of ADF TAPE41 files.

 

12/15/2004 - version 1.4 build 228 issued:

   -   Added support of ASCII ADF TAPE41 files containing cube grids;

   -   Some small modifications.

 

11/11/2004 - version 1.4 build 226 issued:

   -   (NEW) Basic support of GAMESS-UK is implemented (visualization of individual geometries, vibrational modes from GAMESS-UK log files);

   -   (NEW) An utility is developed for saving molecular orbitals in text format. It allows one to save in text format MOs read from a file, to use them as an initial guess for new computation (e.g. to convert MOs from Gaussian output file into GAMESS input file);

   -   Some bug fixes (previous versions of Chemcraft couldn't read GAMESS-US log files with large molecules; there had been a small bug with utility for creating input file sections with non-standard basis set, which didn't print the basis set for Boron);

   -   Some small elaborations.

 

10/14/2004 - version 1.4 build 225 issued:

   -   (NEW) NMR isotropic shielding values from Gaussian (GIAO, CSGT) or GAMESS-US (GIAO) output files can be read. A simple utility is provided for averaging them within specified groups of atoms and recalculating into chemical shifts;

   -   A bug was found, concerning building isosurfaces of MOs with Cartesian F-functions (10f). One of these functions (XYZ) was calculated with somewhat wrong normalization coefficient when building a cube. This bug has been fixed;

   -   Optimized building cubes of MOs containing internal functions (5d, 7f);

   -   Some small modifications.

 

09/15/2004 - version 1.4 build 223 issued:

   -   Elaborated reading of cube files (cubes converted from ADF files can be now read);

   -   Some additions in Help file.

 

08/30/2004 - version 1.4 build 222 issued:

   -   Elaborated reading of frequencies from the latest GAMESS-US output files;

   -   Some changes in Help file.

 

08/25/2004 - version 1.4 build 221 issued:

   -   Fixed a bug which prevented reading of the latest GAMES-US output files;

   -   Added "Show axes" option;

   -   Some small changes.

 

08/19/2004 - version 1.4 build 220 issued:

   -   "Undo", "Redo" actions are accompanied with comments;

   -   Some small improvements (new graphical scheme added, changes in Help file).

 

08/08/2004 - version 1.4 build 219 issued:

   -   Added "Undo", "Redo" utilities for building molecules (Ctrl+Z, Ctrl+Y);

   -   NBO bonds can be now read from Gaussian03 outputs;

   -   Some small improvements.