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Ab initio effective potentials for use in molecular quantum mechanics

Melius, C. F. and Goddard, W. A., III (1974) Ab initio effective potentials for use in molecular quantum mechanics. Physical Review A, 10 (5). pp. 1528-1540. ISSN 0556-2791. doi:10.1103/PhysRevA.10.1528.

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We have investigated the method of effective potentials for replacing the core electrons in molecular calculations. The effective potential has been formulated in a way which simplifies computations while producing wave functions of ab initio quality. The effective potential is expressed in an analytic form which (i) represents the actual ab initio nonlocal potential (as defined by the matrix elements for a given basis set) and (ii) permits efficient computations of the effective-potential integrals (by incorporating the properties of Gaussian basis functions). To minimize the number of basis functions required in the molecular calculations, we define a new ab initio effective potential derived from modified Hartree-Fock valence orbitals whose core character has been removed. The effective-potential method as formulated becomes a very strong and reliable tool in attempting calculations on very large molecules. Applications to Li, Na, and K are presented.

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Goddard, W. A., III0000-0003-0097-5716
Additional Information:©1974 The American Physical Society. Received 26 September 1973. Partially supported under Grants No. GP-15423 and GP-40783X from the National Science Foundation and by Grant No. PF-013 from the President’s Fund of the California Institute of Technology.
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Issue or Number:5
Record Number:CaltechAUTHORS:MELpra74a
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:9751
Deposited By: Tony Diaz
Deposited On:13 Mar 2008
Last Modified:08 Nov 2021 21:01

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