UV-vis spectra simulation program from oscillator strength results.
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Updated
Oct 18, 2020 - Python
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g09
Here are 4 public repositories matching this topic...
Gaussian software job automation. But can be modified for other computational softwares also.
bash
automation
quantum
gaussian
computational-chemistry
compchem
quantum-chemistry
bash-script
bash-scripting
g09
g16
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Updated
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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