https://www.selleckchem.com/pr....oducts/mitapivat.htm
Multiconfiguration pair-density functional theory (MC-PDFT) is a multireference method that can be used to calculate excited states. However, MC-PDFT potential energy surfaces have the wrong topology at conical intersections because the last step of MC-PDFT is not a diagonalization of a model-space Hamiltonian matrix, as done in, for example, multistate second-order perturbation theory (MS-CASPT2). We have previously proposed methods that solve this problem by diagonalizing a model-space effective Hamiltonian matrix, where the diagona
Мне нравится
Комментарий
Перепост
