Second-order perturbation theory with a complete active space self-consistent field reference function
- 15 January 1992
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 96 (2) , 1218-1226
- https://doi.org/10.1063/1.462209
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−.Keywords
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