Analytic SA-DMRG-CASSCF gradients and non-adiabatic couplings with MPS-Krylov coupled-perturbed response and a SHARC-PySCF interface for surface-hopping dynamics.
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Updated
Jul 17, 2026 - Python
Analytic SA-DMRG-CASSCF gradients and non-adiabatic couplings with MPS-Krylov coupled-perturbed response and a SHARC-PySCF interface for surface-hopping dynamics.
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