Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study
We report the implementation of time-dependent density-functional response theory (TD-DFRT) for molecules using the time-dependent local density approximation (TDLDA). This adds exchange and correlati...
Next Article
The lower C2v potential energy surfaces of the singlet states of H2O: A computational study
We present here computational results on 15 C2v potential energy surfaces (PES) of H2O in its singlet state, while further results on the doublet state of the cation of the same system will be reporte...

Gaussian-2 (G2) theory: Reduced basis set requirements

J. Chem. Phys. 104, 5148 (1996); doi:10.1063/1.471141

Issue Date: 1 April 1996

You are not logged in to this journal. Log in

Larry A. Curtiss and Paul C. Redfern
Chemical Technology Division/Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439

Brian J. Smith
Biomolecular Research Institute, Parkville, VIC 3052, Australia

Leo Radom
Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia
Two variations of G2(MP2) theory which employ smaller basis sets in evaluating the quadratic configuration interaction [QCISD(T)] component of the energy are presented. The first, G2(MP2,SVP), uses the split-valence plus polarization (SVP) 6-31G(d) basis, while the second, G2(MP2,SV), uses the split-valence (SV) 6-31G basis. The methods are evaluated on the basis of results for the set of 125 systems used for testing G2 theory. The mean absolute deviation of G2(MP2,SVP) results from experimental values is 1.63 kcal mol–1 compared with 1.58 and 1.21 kcal mol–1 for G2(MP2) and G2, respectively. The G2(MP2,SVP) method thus provides results which are generally very similar in quality to those obtained from G2(MP2) but at considerably reduced computational expense. On the other hand, the mean absolute deviation of G2(MP2,SV) results from experiment is substantially larger (2.13 kcal mol–1). The G2(MP2,SV) method exceeds the 2 kcal mol–1 target accuracy of G2 theory for an unacceptably large number of comparisons. ©1996 American Institute of Physics.
History: Received 6 November 1995; accepted 26 December 1995
Permalink: http://link.aip.org/link/?JCPSA6/104/5148/1
BUY THIS ARTICLE   (US$24)
Download PDF (77 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ar
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 31.15.Ne
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Self-consistent-field methods
  • 31.25.-v
    Electronic structure of atoms, molecules and their ions: theory Electron correlation calculations for atoms and molecules
  • YEAR: 1996

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (13)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. For reviews, see L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations With Chemical Accuracy, edited by S. R. Langhoff (Kluwer, Dordrecht, 1995), p. 173;
  2. K. Raghavachari and L. A. Curtiss, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 991.
  3. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
  4. L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 98, 1293 (1993).
  5. B. J. Smith and L. Radom, J. Phys. Chem. 99, 6468 (1995).
  6. B. J. Smith and L. Radom, Chem. Phys. Lett. 245, 123 (1995).
  7. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
  8. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian 94 (Gaussian Inc., Pittsburgh PA, 1995).
  9. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
  10. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989).
  11. L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 93, 2537 (1990).
  12. L. A. Curtiss, J. E. Carpenter, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 96, 9030 (1992).
  13. L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 103, 4192 (1995).
  14. For other recent modifications of the G2 procedure see, for example, S. Gronert, J. Am. Chem. Soc. 115, 10258 (1993);
    15. C. W. Bauschlicher and H. Partridge, J. Chem. Phys. 103, 1788 (1995);
    M. Glukhovtsev, A. Pross, M. P. McGrath, and L. Radom, ibid. 103, 1878 (1995);
    A. M. Mebel, K. Morokuma, and M. C. Lin, ibid. 103, 7414 (1995).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics