DOI: 10.1063/1.1638731. Molecule intrinsic minimal basis sets. I. Exact resolution of <i>ab initio</i> optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals

Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals

10.1063/1.1638731

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A method is presented for expressing the occupied self-consistent-field (SCF) orbitals of a molecule exactly in terms of chemically deformed atomic minimal-basis-set orbitals that deviate as little as possible from free-atom SCF minimal-basis orbitals. The molecular orbitals referred to are the exact SCF orbitals, the free-atom orbitals referred to are the exact atomic SCF orbitals, and the formulation of the deformed “quasiatomic minimal-basis-sets” is independent of the calculational atomic orbital basis used. The resulting resolution of molecular orbitals in terms of quasiatomic minimal basis set orbitals is therefore intrinsic to the exact molecular wave functions. The deformations are analyzed in terms of interatomic contributions. The Mulliken population analysis is formulated in terms of the quasiatomic minimal-basis orbitals. In the virtual SCF orbital space the method leads to a quantitative ab initio formulation of the qualitative model of virtual valence orbitals, which are useful for calculating electron correlation and the interpretation of reactions. The method is applicable to Kohn–Sham density functional theory orbitals and is easily generalized to valence MCSCF orbitals.

Bibliography

Lu, W. C., Wang, C. Z., Schmidt, M. W., Bytautas, L., Ho, K. M., & Ruedenberg, K. (2004). Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals. The Journal of Chemical Physics, 120(6), 2629â2637.

Authors 6

W. C. Lu (first)
C. Z. Wang (additional)
M. W. Schmidt (additional)
L. Bytautas (additional)
K. M. Ho (additional)
K. Ruedenberg (additional)

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Dates

Type	When
Created	21 years, 6 months ago (Feb. 4, 2004, 1:08 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 2:23 p.m.)
Indexed	3 months, 2 weeks ago (May 5, 2025, 9:54 p.m.)
Issued	21 years, 6 months ago (Feb. 8, 2004)
Published	21 years, 6 months ago (Feb. 8, 2004)
Published Print	21 years, 6 months ago (Feb. 8, 2004)

Funders 0

None

BibTeX

@article{Lu_2004, title={Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1638731}, DOI={10.1063/1.1638731}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lu, W. C. and Wang, C. Z. and Schmidt, M. W. and Bytautas, L. and Ho, K. M. and Ruedenberg, K.}, year={2004}, month=feb, pages={2629–2637} }

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