Second-order Møller–Plesset calculations with dual basis sets
- 1 June 2003
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 118 (21) , 9497-9503
- https://doi.org/10.1063/1.1562606
Abstract
Following the pioneering work of Jurgens-Lutovsky and Almlöf [Chem. Phys. Lett. 178, 451 (1991)], a second-order Møller–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.Keywords
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