The Gaussian-2 method with proper dissociation, improved accuracy, and less cost

Patton L. Fast; María Luz Sánchez; José C. Corchado; Donald G Truhlar

doi:10.1063/1.479112

The Gaussian-2 method with proper dissociation, improved accuracy, and less cost

Patton L. Fast, María Luz Sánchez, José C. Corchado, Donald G Truhlar

Chemistry (Twin Cities)

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

73 Scopus citations

Abstract

The Gaussian-2 method (G2) is modified by deleting the empirical high-level correction and instead using empirical coefficients to extrapolate to full configuration interaction and an infinite basis set. The resulting method, called multicoefficient Gaussian-2 (MCG2) is less expensive than G2 but a factor of 1.7 more accurate for molecules composed of H and first-row atoms.

Original language	English (US)
Pages (from-to)	11679-11681
Number of pages	3
Journal	Journal of Chemical Physics
Volume	110
Issue number	24
DOIs	https://doi.org/10.1063/1.479112
State	Published - Jun 22 1999

Access

10.1063/1.479112

Fingerprint Dive into the research topics of 'The Gaussian-2 method with proper dissociation, improved accuracy, and less cost'. Together they form a unique fingerprint.

Cite this

@article{af3ea6e5f0864ce9829d524275078458,

title = "The Gaussian-2 method with proper dissociation, improved accuracy, and less cost",

abstract = "The Gaussian-2 method (G2) is modified by deleting the empirical high-level correction and instead using empirical coefficients to extrapolate to full configuration interaction and an infinite basis set. The resulting method, called multicoefficient Gaussian-2 (MCG2) is less expensive than G2 but a factor of 1.7 more accurate for molecules composed of H and first-row atoms.",

author = "Fast, {Patton L.} and S{\'a}nchez, {Mar{\'i}a Luz} and Corchado, {Jos{\'e} C.} and Truhlar, {Donald G}",

year = "1999",

month = jun,

day = "22",

doi = "10.1063/1.479112",

language = "English (US)",

volume = "110",

pages = "11679--11681",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "24",

}

TY - JOUR

T1 - The Gaussian-2 method with proper dissociation, improved accuracy, and less cost

AU - Fast, Patton L.

AU - Sánchez, María Luz

AU - Corchado, José C.

AU - Truhlar, Donald G

PY - 1999/6/22

Y1 - 1999/6/22

N2 - The Gaussian-2 method (G2) is modified by deleting the empirical high-level correction and instead using empirical coefficients to extrapolate to full configuration interaction and an infinite basis set. The resulting method, called multicoefficient Gaussian-2 (MCG2) is less expensive than G2 but a factor of 1.7 more accurate for molecules composed of H and first-row atoms.

AB - The Gaussian-2 method (G2) is modified by deleting the empirical high-level correction and instead using empirical coefficients to extrapolate to full configuration interaction and an infinite basis set. The resulting method, called multicoefficient Gaussian-2 (MCG2) is less expensive than G2 but a factor of 1.7 more accurate for molecules composed of H and first-row atoms.

UR - http://www.scopus.com/inward/record.url?scp=0000237719&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000237719&partnerID=8YFLogxK

U2 - 10.1063/1.479112

DO - 10.1063/1.479112

M3 - Article

AN - SCOPUS:0000237719

VL - 110

SP - 11679

EP - 11681

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

ER -