List of changes and improvements in newest versions of Chemcraft:

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.