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Re: Визуализаторы квантовохимических расчётов


Вот позавчера вышло обновление для Chemcraft на обе версии 🙂

02/08/2008 — version 1.6 build 304 issued (commercial):

  —  (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  —  Fixed a bug which in some cases didn't allow MOs from outdated versions of PCGamess to be visualized;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 new Linux version with same elaborations has been issued too (build 82).

  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).

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