Name		Name	Last commit message	Last commit date
Latest commit History 36 Commits
Output		Output
Psi4_tut_1.ipynb		Psi4_tut_1.ipynb
Psi4_tut_2.ipynb		Psi4_tut_2.ipynb
Psi4_tut_2_NI.ipynb		Psi4_tut_2_NI.ipynb
Psi4_tut_3.ipynb		Psi4_tut_3.ipynb
Psi4_tut_3_NI.ipynb		Psi4_tut_3_NI.ipynb
README.md		README.md
environment.yml		environment.yml
test_psi4.ipynb		test_psi4.ipynb

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Psi4ではじめる量子化学計算

Psi4テスト用ノートブック(Binder)

①：導入編

http://pc-chem-basics.blog.jp/archives/28148054.html

②：構造最適化編

http://pc-chem-basics.blog.jp/archives/28197361.html

Download： H2O.out, H2O.fchk

③：振動解析編

http://pc-chem-basics.blog.jp/archives/28269527.html

Download： H2O_opt.out, H2O_frq.out, H2O_frq.molden