molpro的ms-caspt2结果正常。前面说molcas的ms-caspt2在1.9 Angstrom之前的结果有问题。检查后发现是...
In this work, we compare the performance of the previous formulations of CASPT2, the single-state and the multi-state, with the recently developed XMS-CASPT2. Besides, we have also tested two variants of internal contraction in XMS-CASPT2, namely, the single-state single reference (SS-SR...
In this study, we employ the extended multistate complete active space second-order perturbation theory (XMS-CASPT2) method to investigate photoisomerization selectivity in linear conjugated chromophores, focusing on two simple molecular models resembling retinal. By analyzing electronic energies, ...
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 ...
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...