Fixed bugs in Chemcraft

05/16/2025, b770:  -   We found a bug, or rather a flaw in previous versions of Chemcraft: they didn’t compute the electronic entropy when calculating the thermodynamic functions like Gibbs energy. This didn’t matter for molecules with multiplicity 1 (we checked only such molecules when comparing the results computed by Chemcraft and by other programs like Gaussian). Now we have implemented the computation of electronic entropy, and get a full match with Gaussian (and almost full match with ORCA, with some difference caused by using different algorithms for calculating the vibrational entropy);

   -   Fixed a bug with visualization of Priroda output files with relaxed PES scan: previously, if some scan steps weren’t converged, they were not visualized by Chemcraft;

  -   Bugfix: in some previous versions the option “Tools/Create animation/Trajectory animation (from multiple xyz files)” worked improperly. In more old versions it worked properly, and that’s one more example why we think that installing several copies of Chemcraft at one computer is not a bad idea;

   -   Fixed a small bug with the option “Show MO energies diagram” for Orca files with restricted-open computations (e.g. ROB3LYP): previously the orbital occupied with a single electron was not marked as alpha-occupied with only one vertical arrow;

   -   Fixed some bugs which didn’t allow to save MDL and .sdf files for big molecules.

04/11/2025, b763:

- Fixed a bug with the mass spectrum analyzer: previously it showed the graph of a peak of a fragment ion with errors, if this ion contained atoms like Be, F, Na, etc., which contain only one stable isotope. This bug didn’t harm the main feature of this tool – enumeration of possible fragment ions;

- Not a bug, but an annoying problem: previous version (b762) showed by default the enantiomers in a wrong way (though this can be easily altered via “Tools/Preferences/View axes orientation”). Now we have fixed this.

03/13/2025, b762:

-  Fixed a small bug of the previous version, b748: when the vibrational frequencies were computed by Hessian, and when the normal modes were computed, Chemcraft used the values of displacements in mass-weighted coordinates, while in programs like Gaussian or Orca, the Cartesian coordinates are used for this; because of that, for molecules with heavy atoms, in the vibrational modes involving these atoms the Cartesian displacements (amplitudes shown by the Chemcraft animator) were very big. Probably this problem was almost unimportant for the overwhelming majority of cases;

-  Fixed one more small bug in the previous version with the option “Set explicit masses of atoms for computing the vibrational frequencies”: now the “Set” button is added to the window “Tools/Calculate frequencies by Hessian/Settings/Set custom isotopes for the frequencies computation/Explicit masses of atoms”. Now you can, for example, type the masses of atoms shown at this webpage to get a full match of the frequencies values computed by Chemcraft and by Orca;

-  Fixed a bug with visualization of TDDFT spectra from Orca5 output files containing also spin-orbit corrected absorption spectra: the latest version visualized such files improperly;

- In previous version (but not in old versions) the options “save multiple XYZ files”, “save multiple MFJ files” didn’t work;

-  Fixed some very small bugs with the “Enumerate possible fragment ions for mass spectrum” tool (not dangerous).

01/11/2024, b748:

- In previous versions, the option “Tools/Mass spectrum analysis tools/Calculate the mass of current molecule with custom distribution of isotopes” could work improperly for molecules containing atoms like Cl, if you select isotopes like 37Cl: Chemcraft calculated the mass of Cl 0 for these cases, because there is also an isotope 36Cl with zero percentage. Probably this bug was easily revealed by the user if it occurred;

 - Previous versions sometimes showed error message when reading ADF .t41 files (but if you ignore these messages, the isosurfaces are shown correctly with them);

 - Small bug fixed: with previous versions, if you choose “Tools/Preferences/View axes orientation”, then “Apply”, the changes are applied only if the new settings are saved. Now this option works properly; note that this option can be important for visualization of enantiomers (stereoisomers);

 - Fixed a bug which occurred in previous version, b726 (but not in version b648 or earlier): with the Publication display scheme, the image was copied to clipboard without edges on atoms or bonds. This is an example why we recommend installing several copies of Chemcraft on one computer;

 - Small bug fixed: with previous versions, sometimes the bond identification algorithm incorrectly determined aromatic and double bonds in molecule;

 - Fixed some other small bugs.

09/28/2024, b726:

 - Previous versions sometimes showed incorrectly the structures read from xdatcar files (for non-cubic cells);

 - With previous builds, the “Tools/Simple utilities/Calculate the energy of a reaction” tool didn’t run on some computers (an error message was shown);

 - With previous build 688, some .xyz files with multiple structures were not read correctly; 

 - Some small elaborations and bug fixes.

11/29/2023, b688:

-   Fixed a problem with visualization of Quantum Espresso files which contained lattice vectors with “non-standard” orientation (e.g. if A.y is nonzero);

-  The error “The drive cannot be found” has been fixed;

-   Some small elaborations and bug fixes.

07/18/2023, b654:

-   Fixed a bug which prevented opening some Gaussian16 output files with frequencies;

-   Fixed some small bugs.

03/01/2023, b640:

-  Bug fixed - previous builds of Chemcraft stopped opening files in trial mode after 02/2023. In the activated mode (after entering the registration key), these builds work properly. Note that the build 635 has such problems too (it will stop running in trial mode after 04/2023). We are sorry for the inconvenience.      Fixed a bug which prevented opening some Gaussian16 output files with frequencies.

03/21/2022, b622:

-  (IMPORTANT) We found and fixed a bug in previous versions with rendering MOs from Orca output files. MOs containing F or G functions were rendered improperly, because we did not know that Orca uses phase factors for some AOs (e.g. F+2 orbitals are equal in Gaussian and Orca while F+3 orbitals have opposite signs in these programs). We are sorry for this problem;

-  Fixed a bug which prevented visualization of MOs from very big files;

-  Fixed a bug which prevented opening of some Gaussian output files with normal modes (where the normal mode is printed for only 1 atom in the molecule);

-  Fixed some small bugs.

07/22/2021, b610:

-   Fixed a bug which caused problems when visualizing TD spectrum from large Orca output files (when the number of bands in the spectrum is bigger than 1000);

-   Fixed a bug in previous release which didn’t allow one to create Gamess/Gaussian input file with non-standard basis sets;

-   Some small elaborations.