The Shape and Hamiltonian Consistent (SHC) effective potentials

Anthony K. Rappé; Terry A. Smedley; William A. Goddard

doi:10.1021/j150612a012

The Shape and Hamiltonian Consistent (SHC) effective potentials

Anthony K. Rappé
, Terry A. Smedley
, William A. Goddard

Research output: Contribution to journal › Article › peer-review

Abstract

A new method of replacing core electrons by effective potentials is described. In this approach one assures that (a) the long-range shape of the valence orbital and (b) the average valence-valence part of the SCF Hamiltonians are both unchanged. The resulting Shape and Hamiltonian Consistent (SHC) potentials are reported for Mg, Al, Si, P, S, and Cl. These potentials lead to more accurate descriptions of molecular wave functions.

Original language	English
Pages (from-to)	1662-1666
Number of pages	5
Journal	Journal of Physical Chemistry
Volume	85
Issue number	12
DOIs	https://doi.org/10.1021/j150612a012
Publication status	Published - 1 Jan 1981
Externally published	Yes

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title = "The Shape and Hamiltonian Consistent (SHC) effective potentials",

abstract = "A new method of replacing core electrons by effective potentials is described. In this approach one assures that (a) the long-range shape of the valence orbital and (b) the average valence-valence part of the SCF Hamiltonians are both unchanged. The resulting Shape and Hamiltonian Consistent (SHC) potentials are reported for Mg, Al, Si, P, S, and Cl. These potentials lead to more accurate descriptions of molecular wave functions.",

author = "Rapp{\'e}, \{Anthony K.\} and Smedley, \{Terry A.\} and Goddard, \{William A.\}",

year = "1981",

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doi = "10.1021/j150612a012",

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AU - Rappé, Anthony K.

AU - Smedley, Terry A.

AU - Goddard, William A.

PY - 1981/1/1

Y1 - 1981/1/1

N2 - A new method of replacing core electrons by effective potentials is described. In this approach one assures that (a) the long-range shape of the valence orbital and (b) the average valence-valence part of the SCF Hamiltonians are both unchanged. The resulting Shape and Hamiltonian Consistent (SHC) potentials are reported for Mg, Al, Si, P, S, and Cl. These potentials lead to more accurate descriptions of molecular wave functions.

AB - A new method of replacing core electrons by effective potentials is described. In this approach one assures that (a) the long-range shape of the valence orbital and (b) the average valence-valence part of the SCF Hamiltonians are both unchanged. The resulting Shape and Hamiltonian Consistent (SHC) potentials are reported for Mg, Al, Si, P, S, and Cl. These potentials lead to more accurate descriptions of molecular wave functions.

UR - https://www.scopus.com/pages/publications/0001291611

U2 - 10.1021/j150612a012

DO - 10.1021/j150612a012

M3 - Article

AN - SCOPUS:0001291611

SN - 0022-3654

VL - 85

SP - 1662

EP - 1666

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 12

ER -

The Shape and Hamiltonian Consistent (SHC) effective potentials

Abstract

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