casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
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Updated
Mar 17, 2021 - Rust
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casscf
Here are 3 public repositories matching this topic...
Analytic SA-DMRG-CASSCF gradients and non-adiabatic couplings with MPS-Krylov coupled-perturbed response and a SHARC-PySCF interface for surface-hopping dynamics.
quantum-chemistry dmrg pyscf surface-hopping casscf sharc sa-casscf non-adiabatic-dynamics block2 analytic-gradients
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Jun 3, 2026 - Python
inZOR-ND: Automatic active-space selection for CASSCF — 8 benchmarks across 15 molecular systems
molecular-simulation quantum-chemistry artificial-life evolutionary-computation casscf active-space multireference
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Updated
May 14, 2026
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