AlexandriaChemistry / AlexandriaChemistry/ACT
Implement calculation of IR intensities
未關閉
bug
enhancement
- 主要語言
- C++
- 星號
- 18
- 分支
- 3
- 平均合併
- 42 分鐘
- 30 天內合併 PR
- 12
描述
Calculation of IR intensities is useful for both fitting in tune_ff and for comparison to experiment. It also is useful as a feature for ACT users, to be able to plot a "realistic" (well, that remains to be seen) IR spectrum.
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