UV-vis spectra simulation program from oscillator strength results.
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Updated
Oct 18, 2020 - Python
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g09
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Gaussian software job automation. But can be modified for other computational softwares also.
bash automation research quantum gaussian computational-chemistry compchem quantum-chemistry bash-script bash-scripting g09 g16
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Jan 4, 2024 - Shell
Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes
python bash irc molecular-structures python3 computational-chemistry molecular-simulation computational-science xyz atoms-in-molecules g09 qtaim energy-surface
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Updated
Sep 22, 2021 - Python
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