https://github.com/zyth0s/PySCF.jl

Julia interface to PySCF via PyCall
https://github.com/zyth0s/PySCF.jl

Last synced: about 2 months ago
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Julia interface to PySCF via PyCall

• Host: GitHub
• URL: https://github.com/zyth0s/PySCF.jl
• Owner: zyth0s
• License: mit
• Created: 2020-07-31T19:36:50.000Z (about 4 years ago)
• Default Branch: master
• Last Pushed: 2020-08-02T12:20:28.000Z (about 4 years ago)
• Last Synced: 2024-06-29T13:32:56.822Z (3 months ago)
• Language: Julia
• Size: 56.6 KB
• Stars: 3
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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# PySCF.jl

Julia interface to PySCF via PyCall

Primarily, PySCF is used as an aid and to check correctness of our own implementations:

- [x] SCF HF energy

- [x] DIIS

- Properties:

  - [x] Dipole moment

  - [x] Generalized AO population analysis (e.g. Mulliken, Löwdin, ...)

  - [x] Number of electron pairs (J, XC, Total)

- [x] MP2 energy

- [x] CCSD energy