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alchemi

Thermodynamic routing of multi-reference quantum chemistry: C/T skeleton pre-screening and MGE-based active-space selection for CASSCF

Ecosystem
pypi.org
Latest Release
0.1.0
4 months ago
Versions
1
Downloads
26 last month
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    Package Details
    PURL pkg:pypi/alchemi
    spec
    License MIT
    First Release 4 months ago
    Last Synced 18 days ago
    Keywords
    CASSCF DFT NOON PySCF active space density functional theory electronic structure multi-reference natural orbitals quantum chemistry
    Repository
    Stars 0 on GitHub
    Forks 0 on GitHub
    repos.ecosyste.ms