Gaussian-2 theory using reduced Moller--Plesset orders

Journal Article · Fri Jan 15 00:00:00 EST 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.464297· OSTI ID:6898317

Curtiss, L A ^[1]; Raghavachari, K ^[2]; Pople, J A ^[3]

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1. Chemical Technology Division/Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
2. AT T Bell Laboratories, Murray Hill, New Jersey 07974 (United States)
3. Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvannia 15213 (United States)

Two variations of Gaussian-2 (G2) theory are presented. In the first, referred to as G2 (MP2) theory, the basis-set-extension energy corrections are obtained at the 2nd order Moller--Plesset (MP2) level and in the second, referred to as G2(MP3) theory, they are obtained at the MP3 level. The methods are tested out on the set of 125 systems used for validation of G2 theory [J. Chem Phys. [bold 94], 7221 (1991)]. The average absolute deviation of the G2(MP2) and G2(MP3) theories from experiment are 1.58 and 1.52 kcal/mol, respectively, compared to 1.21 kcal/mol for G2 theory. The new methods provide significant savings in computational time and disk storage.

• DOE Contract Number: W-31-109-ENG-38
• OSTI ID: 6898317
• Journal Information: Journal of Chemical Physics; (United States), Vol. 98:2; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
MOLECULES
TOTAL ENERGY SYSTEMS
PERTURBATION THEORY
CORRECTIONS
ENERGY
GAUSS FUNCTION
GEOMETRY
MAGNETIC DISKS
FUNCTIONS
MAGNETIC STORAGE DEVICES
MATHEMATICS
MEMORY DEVICES
664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)