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Apr 8, 2024 - Shell
quantum-chemistry
Here are 17 public repositories matching this topic...
Gaussian software job automation. But can be modified for other computational softwares also.
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Jan 4, 2024 - Shell
xyz animation to molden.input
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Nov 20, 2023 - Shell
Automatic geometric optimization
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Nov 20, 2023 - Shell
Набор баш-скриптов для исследования механизмов реакций в Природе
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Apr 24, 2023 - Shell
This repo is a relativistic quantum chemistory programs setup script.
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Feb 12, 2023 - Shell
MIRROR of https://gitlab.cc4s.org/cc4s/test-resources GO THERE FOR CONTRIBUTIONS
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Feb 16, 2022 - Shell
Arch Linux PKGBUILD file for ORCA quantum mechanics software package
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Feb 15, 2022 - Shell
Arch Linux PKGBUILD file for ORCA quantum mechanics software package
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Feb 15, 2022 - Shell
Automated compilation of NWChem on RHEL, CentOS, and Ubuntu.
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Dec 10, 2021 - Shell
Public version of GMCALC: software to make easy working with Gaussian and MOPAC
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Nov 19, 2020 - Shell
Script to help start and use ORCA quantum chemistry software
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Feb 25, 2020 - Shell
Provides a collection of quantum chemistry utility scripts.
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Nov 12, 2018 - Shell
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