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

Authors
Curtiss, LA Redfern, PC Raghavachari, K Pople, JA
Citation
La. Curtiss et al., Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation, CHEM P LETT, 313(3-4), 1999, pp. 600-607
Citations number
24
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
313
Issue
3-4
Year of publication
1999
Pages
600 - 607
Database
ISI
SICI code
0009-2614(19991112)313:3-4<600:GTAVBO>2.0.ZU;2-U
Abstract
A variation of Gaussian-3 (G3) theory is presented in which third-order per turbation theory is used in place of fourth-order perturbation theory to de crease the computational requirements. This method, referred to as G3(MP3) theory, is assessed on 299 energies from the G2/97 test set. The average ab solute 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 met hods is also discussed. (C) 1999 XXX. Published by Elsevier Science B.V. Al l rights reserved.