Multi-coefficient Gaussian-3 method for calculating potential energy surfaces

Patton L. Fast; María Luz Sánchez; Donald G. Truhlar

doi:10.1016/S0009-2614(99)00493-5

Multi-coefficient Gaussian-3 method for calculating potential energy surfaces

Patton L. Fast, María Luz Sánchez, Donald G. Truhlar

Chemistry (Twin Cities)

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

144 Scopus citations

Abstract

We propose a multi-coefficient modification (MCG3) of the Gaussian-3 (G3) electronic structure method that is suitable for calculating continuous potential energy surfaces. We tested it for atomization energies and found that it improves the accuracy by 8% as compared to G3 and reduces the cost of single-point energy calculations by 50%. The method should be useful for calculating bond energies, potential energy surfaces, and thermochemical data of molecules.

Original language	English (US)
Pages (from-to)	407-410
Number of pages	4
Journal	Chemical Physics Letters
Volume	306
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(99)00493-5
State	Published - Jun 18 1999

Bibliographical note

Funding Information:
This work was supported in part by the US Department of Energy, Office of Basic Energy Sciences. MLS acknowledges a fellowship from the Ministerio de Educación y Cultura of Spain, which supported her stay at the University of Minnesota.

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title = "Multi-coefficient Gaussian-3 method for calculating potential energy surfaces",

abstract = "We propose a multi-coefficient modification (MCG3) of the Gaussian-3 (G3) electronic structure method that is suitable for calculating continuous potential energy surfaces. We tested it for atomization energies and found that it improves the accuracy by 8% as compared to G3 and reduces the cost of single-point energy calculations by 50%. The method should be useful for calculating bond energies, potential energy surfaces, and thermochemical data of molecules.",

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note = "Funding Information: This work was supported in part by the US Department of Energy, Office of Basic Energy Sciences. MLS acknowledges a fellowship from the Ministerio de Educaci{\'o}n y Cultura of Spain, which supported her stay at the University of Minnesota. ",

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T1 - Multi-coefficient Gaussian-3 method for calculating potential energy surfaces

AU - Fast, Patton L.

AU - Sánchez, María Luz

AU - Truhlar, Donald G.

N1 - Funding Information: This work was supported in part by the US Department of Energy, Office of Basic Energy Sciences. MLS acknowledges a fellowship from the Ministerio de Educación y Cultura of Spain, which supported her stay at the University of Minnesota.

PY - 1999/6/18

Y1 - 1999/6/18

N2 - We propose a multi-coefficient modification (MCG3) of the Gaussian-3 (G3) electronic structure method that is suitable for calculating continuous potential energy surfaces. We tested it for atomization energies and found that it improves the accuracy by 8% as compared to G3 and reduces the cost of single-point energy calculations by 50%. The method should be useful for calculating bond energies, potential energy surfaces, and thermochemical data of molecules.

AB - We propose a multi-coefficient modification (MCG3) of the Gaussian-3 (G3) electronic structure method that is suitable for calculating continuous potential energy surfaces. We tested it for atomization energies and found that it improves the accuracy by 8% as compared to G3 and reduces the cost of single-point energy calculations by 50%. The method should be useful for calculating bond energies, potential energy surfaces, and thermochemical data of molecules.

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VL - 306

SP - 407

EP - 410

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Multi-coefficient Gaussian-3 method for calculating potential energy surfaces

Abstract

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