Second-order Moller-Plesset calculations with dual basis sets

by Wolinski, Krzysztof; Pulay, Peter

Following the pioneering work of Jurgens-Lutovsky and Almlof [Chem. Phys. Lett. 178, 451 (1991)], a second-order Moller-Plesset program was developed which allows the use of a large basis set for the pair correlation functions and a more modest one for the self-consistent field (SCF) orbitals. For several test systems, correlation energies closely approximate the results of a large basis set calculation, at substantial savings. The SCF energy of the large basis set calculation can also be estimated using perturbation theory. (C) 2003 American Institute of Physics.

Journal
Journal of Chemical Physics
Volume
118
Issue
21
Year
2003
Start Page
9497
ISBN/ISSN
1089-7690; 0021-9606
DOI
10.1063/1.1562606