https://github.com/hczhai/fci-siso

State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
https://github.com/hczhai/fci-siso

fci pyscf spin-orbit-coupling

Last synced: 3 months ago
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State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI

• Host: GitHub
• URL: https://github.com/hczhai/fci-siso
• Owner: hczhai
• License: gpl-3.0
• Created: 2021-03-28T20:25:10.000Z (over 3 years ago)
• Default Branch: master
• Last Pushed: 2024-03-28T23:35:59.000Z (8 months ago)
• Last Synced: 2024-03-29T00:36:34.535Z (8 months ago)
• Topics: fci, pyscf, spin-orbit-coupling
• Language: Python
• Homepage:
• Size: 37.1 KB
• Stars: 7
• Watchers: 1
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        

State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI

=============================================================

Implementation of state interaction spin-orbit (SISO) coupling method using

configuration interaction (CI) vectors from complete active space self-consistent

field (CASSCF) or full CI (FCI) calculations.

Dependence

----------

* [pyscf](https://github.com/pyscf/pyscf)