Growing multiconfigurational potential energy surfaces with applications to X+ H2 (X=C,N,O) reactions

Heather M. Netzloff; Michael A. Collins; Mark S. Gordon

doi:10.1063/1.2185641

Growing multiconfigurational potential energy surfaces with applications to X+ H2 (X=C,N,O) reactions

Heather M. Netzloff^*, Michael A. Collins, Mark S. Gordon

^*Corresponding author for this work

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

25 Citations (Scopus)

Abstract

A previously developed method, based on a Shepard interpolation procedure to automatically construct a quantum mechanical potential energy surface (PES), is extended to the construction of multiple potential energy surfaces using multiconfigurational wave functions. These calculations are accomplished with the interface of the PES-building program, GROW, and the GAMESS suite of electronic structure programs. The efficient computation of multiconfigurational self-consistent field surfaces is illustrated with the C+ H2, N+ H2, and O+ H2 reactions.

Original language	English
Article number	154104
Journal	Journal of Chemical Physics
Volume	124
Issue number	15
DOIs	https://doi.org/10.1063/1.2185641
Publication status	Published - 2006

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title = "Growing multiconfigurational potential energy surfaces with applications to X+ H2 (X=C,N,O) reactions",

abstract = "A previously developed method, based on a Shepard interpolation procedure to automatically construct a quantum mechanical potential energy surface (PES), is extended to the construction of multiple potential energy surfaces using multiconfigurational wave functions. These calculations are accomplished with the interface of the PES-building program, GROW, and the GAMESS suite of electronic structure programs. The efficient computation of multiconfigurational self-consistent field surfaces is illustrated with the C+ H2, N+ H2, and O+ H2 reactions.",

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AU - Netzloff, Heather M.

AU - Collins, Michael A.

AU - Gordon, Mark S.

PY - 2006

Y1 - 2006

N2 - A previously developed method, based on a Shepard interpolation procedure to automatically construct a quantum mechanical potential energy surface (PES), is extended to the construction of multiple potential energy surfaces using multiconfigurational wave functions. These calculations are accomplished with the interface of the PES-building program, GROW, and the GAMESS suite of electronic structure programs. The efficient computation of multiconfigurational self-consistent field surfaces is illustrated with the C+ H2, N+ H2, and O+ H2 reactions.

AB - A previously developed method, based on a Shepard interpolation procedure to automatically construct a quantum mechanical potential energy surface (PES), is extended to the construction of multiple potential energy surfaces using multiconfigurational wave functions. These calculations are accomplished with the interface of the PES-building program, GROW, and the GAMESS suite of electronic structure programs. The efficient computation of multiconfigurational self-consistent field surfaces is illustrated with the C+ H2, N+ H2, and O+ H2 reactions.

UR - https://www.scopus.com/pages/publications/34547554873

U2 - 10.1063/1.2185641

DO - 10.1063/1.2185641

M3 - Article

SN - 0021-9606

VL - 124

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

M1 - 154104

ER -

Growing multiconfigurational potential energy surfaces with applications to X+ H2 (X=C,N,O) reactions

Abstract

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