Deng, Jia; Gilbert, Andrew T. B.; Gill, Peter M. W.
We propose a simplified variant of the dual-basis MP2[K] scheme [J.
Chem. Phys. 2011,134, 081103] that bootstraps a small-basis MP2 result to a large-basis
one. This simplified method, which we call MP2[V], assumes the occupied orbitals are
adequately described by the smaller basis, and, therefore, only the relaxation of the
virtual orbitals is considered when shifting to the larger basis. Numerical tests on several
organic reactions and noncovalent interactions show that MP2[V] yields...[Show more]
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