Gaussian-3 theory : a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation.

Journal Article · Thu Nov 11 19:00:00 EST 1999 · Chem. Phys. Lett.

DOI:https://doi.org/10.1016/S0009-2614(99)01082-9· OSTI ID:942646

Curtiss, L A; Redfern, P C; Raghavachari, K; Pople, J A

A variation of Gaussian-3 (G3) theory is presented in which third-order perturbation theory is used in place of fourth-order perturbation theory to decrease the computational requirements. This method, referred to as G3(MP3) theory, is assessed on 299 energies from the G2/97 test set. The average absolute deviation from experiment of G3(MP3) theory for the 299 energies is 1.22 kcal/mol. The importance of core-related correlation in various G3 methods is also discussed.

• Research Organization: Argonne National Laboratory (ANL)
• Sponsoring Organization: SC; NSF
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 942646
• Report Number(s): ANL/CHM/JA-33413
• Journal Information: Chem. Phys. Lett., Journal Name: Chem. Phys. Lett. Journal Issue: 3-4 ; Nov. 12, 1999 Vol. 313; ISSN CHPLBC; ISSN 0009-2614
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CORRELATIONS
GAUSS POTENTIAL
PERTURBATION THEORY
VARIATIONS