Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2007

Journal or Book Title

Journal of Chemical Physics

Volume

127

First Page

1

Last Page

20

DOI

10.1063/1.2800017

Abstract

The recently introduced method of correlationenergy extrapolation by intrinsic scaling (CEEIS) is used to calculate the nonrelativistic electron correlations in the valence shell of the F2 molecule at 13 internuclear distances along the ground state potential energy curve from 1.14Åto8Å, the equilibrium distance being 1.412Å. Using Dunning’s correlation-consistent double-, triple-, and quadruple-zeta basis sets, the full configuration interaction energies are determined, with an accuracy of about 0.3mhartree, by successively generating up to octuple excitations with respect to multiconfigurational reference functions that strongly change along the reaction path. The energies of the reference functions and those of the correlationenergies with respect to these reference functions are then extrapolated to their complete basis set limits. The applicability of the CEEIS method to strongly multiconfigurational reference functions is documented in detail.

Comments

The following article appeared in Journal of Chemical Physics 127 (2007): 164317, and may be found at doi:10.1063/1.2800017.

Rights

Copyright 2007 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

Share

COinS