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Second-order perturbation theory with a complete active space self-consistent field reference function
3.853
Zitationen
3
Autoren
1992
Jahr
Abstract
The recently implemented second-order perturbation theory based on a complete active space self-consistent field reference function has been extended by allowing the Fock-type one-electron operator, which defines the zeroth-order Hamiltonian to have nonzero elements also in nondiagonal matrix blocks. The computer implementation is now less straightforward and more computer time will be needed in obtaining the second-order energy. The method is illustrated in a series of calculations on N2, NO, O2, CH3, CH2, and F−.
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