화학공학소재연구정보센터
Chemical Physics Letters, Vol.318, No.1-3, 190-195, 2000
Diagrammatic CASPT2 using an internally contracted basis
The diagrammatic CASP2 method is derived for an internally contracted basis. The wave-operator is efficient to compute and does not require orthogonalizing the internally contracted basis set and dingonalizing the zeroth-order Hamiltonian H-0. The wave-operator also has a simple form that is a generalization of Moller-Plesset perturbation theory.