Second-order Moller-Plesset calculations with dual basis sets
by Wolinski, K.; Pulay, P.
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.
- Journal
- Journal of Chemical Physics
- Volume
- 118
- Issue
- 21
- Year
- 2003
- Start Page
- 9497-9503
- URL
- https://dx.doi.org/10.1063/1.1562606
- ISBN/ISSN
- 1089-7690; 0021-9606
- DOI
- 10.1063/1.1562606