可以试试molpro或者Bagel的MS-CASPT2和XMS-CASPT2。算这么多态可能需要更大的active space，态多的时候...
XMS-CASPT2PSB3excited stateconical intersectionbranching planeretinalisomerisationThe performance of the extended multi-state (XMS)-complete active space second-order perturbation theory (CASPT2) method has been assessed for the benchmark of a truncated retinal model, the penta-2,4-dieniminium cation...
XMS-CASPT2PSB3excited stateconical intersectionbranching planeretinalisomerisationThe performance of the extended multi-state (XMS)-complete active space second-order perturbation theory (CASPT2) method has been assessed for the benchmark of a truncated retinal model, the penta-2,4-dieniminium cation...
Non-adiabatic dynamicsSHARCCASPT2The photoinduced dynamics of pyrrole is revisited employing the independent trajectory surface hopping methodology based on extended multi-state second order perturbation theory (XMS-CASPT2). Excitation at 200 nm into a high density of states region gives rise to ...
This paper introduces a spin-free formulation of the supporting subspace factorization [C. Song and T. J. Mart铆nez, J. Chem. Phys. 149, 044108 (2018)], enabling a reduction in the computational scaling of the extended multi-state complete active space second-order perturbation (XMS-CASPT2...
Non-adiabatic dynamicsSHARCCASPT2The photoinduced dynamics of pyrrole is revisited employing the independent trajectory surface hopping methodology based on extended multi-state second order perturbation theory (XMS-CASPT2). Excitation at 200 nm into a high density of states region gives rise to ...