block2

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yurika1030sakura / mps-casscf-gradient-nac-sharc

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

Updated Aug 20, 2026
Python

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