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FunMG_fp

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Apache-2.0 license

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Name		Name	Last commit message	Last commit date
.hypothesis		.hypothesis
g16		g16
ir_complex_qm_script		ir_complex_qm_script
orca		orca
pyscf		pyscf
qm_fused		qm_fused
utils		utils
.gitignore		.gitignore
.python-version		.python-version
LICENSE		LICENSE
README.md		README.md
pyproject.toml		pyproject.toml
requirement.txt		requirement.txt
uv.lock		uv.lock

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FunMG_fp

采用量子化学软件计算功能材料的光物理过程。目前支持调用gaussian16软件，pyscf软件，考虑到商业化问题，商业化平台需调用pyscf软件。运行g16的案例在g16文件夹，目前支持吸收、发射能计算、重组能计算、吸收光谱计算运行pyscf的案例待更新

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