Avogadro with GAMESS-US: Optimization

Описание к видео Avogadro with GAMESS-US: Optimization

GAMESS-US TUTORIAL: OPTIMIZATION OF ACETAMINOPHEN
1) MAKE INPUT IN AVOGADRO
2) RUN GAMESS THE NASTY WAY :
rungms.bat input.inp 13-64.pgi.linux.blas 4 0 output.log
3) RUN GAMESS THE NICE WAY:
python run_gamess_job.py input.inp processors
4) ANALYZE OUTPUT
5) VISUALIZE OUTPUT WITH wxMacMolPlt

Link to GitHub: https://github.com/Ianiusha/Uselfuls_...

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