Вопросы по совершенствованию программы Chemcraft

[Vit Nhoc]

Я выложил версию с новыми клёвыми фичами, просьба потестировать:

https://chemcraftprog.com/files/Chemcra ... _win64.zip

(NEW) for Gaussian .fch files and Orca .hess files, the Hessian can be extracted from the file for computing the vibrational frequencies; and the user can compute the frequencies with custom isotopes in his molecule. This feature can be useful for predicting kinetic isotope effects. Note that Chemcraft can read Gaussian .chk files, automatically converting them to .fch ones via the Gaussian formchk.exe utility;
(NEW) Integration with xtb, a freeware program for performing semi-empirical computations, has been implemented. Chemcraft can now quickly compute the energies or Mulliken charges on atoms or molecular orbitals, optimize the geometry, compute the vibrational frequencies, and perform a relaxed PES scan. Note that with the frequency computations, the Hessian computed by xtb is read too so with Chemcraft you can now quickly estimate the changes in the IR spectrum which you will see if you isotopically substitute your substances;
When Gaussian output files with problematic SCF convergence are read, the unconverged SCF energies are shown as the converged ones;
The molecular structure can be now saved in form of .pdb file (for example if you want to view this molecule in VMD);
Animations of geometry optimizations (or maybe BOMD computations) now can contain vectors and planes added manually to the geometries by the user;
Bug fix: 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;
Bug fix: 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).
Previously the default option with this settings was the right button, now it is the left button; this means that Chemcraft now shows same enantiomers as Molden, Jmol and Gaussview do;
Files produced by QCxMS containing the BOMD trajectories for mass spectra computations, with extensions like 11.0.1, can be now opened (previously the users had to add .xyz extension to the names of these files for opening them in Chemcraft);
.stl files (information for 3d printers) can be now visualized;
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;
The key generator and analyzer have been elaborated – the registration keys can be now accepted in the form of a big single line (not only of several lines consisting of 20 symbols, as usual);
Fixed some other small bugs.

[Vit Nhoc]

https://chemcraftprog.com/files/Chemcra ... _win64.zip

[Uncle4enni]

Добрый вечер, с выходом новой версии ChemCraft мне понравились инструменты реализизованные в Trajectory analysis tools, особенно геометрические построители для измерения всевозможных геометрических параметров. Однако я заметил, что эти инструменты недоступны (или я не нашел) при открытии файлов типа Single point.
Вопрс/предложение - можно ли реализовать возможность использования "геометрического постоителя" через вкладку Tools в любой момент программы для исследования геометрии молекулы?

[Vit Nhoc]

Я выкладываю новую версию Chemcraft, просьба потестировать:

https://chemcraftprog.com/files/Chemcra ... _win64.zip

(New) Structures of molecules can be saved in format of .stl files for 3d printers;
All data from the Data Explorer panel at the left can be now saved into a single file, and then read again; we think that this feature will be useful if you perform some Chemcraft/xtb computations (you will be able to save their results);
Again (as in old versions), animated gif files can be saved with transparent background;
NMR chemical shifts from ORCA6 output files can be now visualized;
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;
VASP 6.5.1 OUTCAR files can be now visualized;
Some elaborations with the “Tools/Scripts/Extract energies from multiple output files” tool;
When a Chemcraft/xtb frequency computation is performed, Chemcraft automatically calculates the entropy and Gibbs energy by frequencies;
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;
Some small elaborations.


763:
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 tool – enumeration of possible fragment ions;
Previous version (b762) showed by default the enantiomers in a wrong way (though this can be easily altered via “Tools/Preferences/View axes orientation”). Maybe not wrong but non-standard. Now we have fixed this;
Some small elaborations with the “Tools/Simple utilities/Calculate the energy of a reaction” tool.