Script to help start and use ORCA quantum chemistry software
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Updated
Feb 25, 2020 - Shell
Script to help start and use ORCA quantum chemistry software
Public version of GMCALC: software to make easy working with Gaussian and MOPAC
Provides a collection of quantum chemistry utility scripts.
Arch Linux PKGBUILD file for ORCA quantum mechanics software package
MIRROR of https://gitlab.cc4s.org/cc4s/test-resources GO THERE FOR CONTRIBUTIONS
Gaussian software job automation. But can be modified for other computational softwares also.
Automated compilation of NWChem on RHEL, CentOS, and Ubuntu.
Arch Linux PKGBUILD file for ORCA quantum mechanics software package
xyz animation to molden.input
Automatic geometric optimization
This repo is a relativistic quantum chemistory programs setup script.
Набор баш-скриптов для исследования механизмов реакций в Природе
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