New versions of approximately extensive corrected multireference configuration interaction methods

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Abstract

In a previous paper (Szalay.P. G.; Bartlett, R. J. J. Chem. Pliys. 1995, 703, 3600) we reviewed all approximately extensive corrected multireference configuration interaction (MR-CI) methods and also proposed a new method , called the multireference averaged quadratic coupled-cluster (MR-AQCC) method. In this paper we continue j the investigation of these methods and propose new variants by including the effect of (a) virtual Orbitals in the EPV (exclusion principle violating) contributions, (b) redundancies due to the MR nature of the reference space. Results of test calculations on water, Be2, Be/H2, ozone and NOi/HF systems are presented which, show that these new methods are able to describe potential energy surfaces very accurately even if small, but qualitatively correct, reference spaces are used.

Original languageEnglish
Pages (from-to)6288-6297
Number of pages10
JournalJournal of Physical Chemistry
Volume100
Issue number15
Publication statusPublished - 1996

Fingerprint

Potential energy surfaces
Ozone
configuration interaction
Redundancy
Water
redundancy
exclusion
ozone
potential energy
orbitals
water

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Engineering(all)

Cite this

New versions of approximately extensive corrected multireference configuration interaction methods. / Szalay, P.

In: Journal of Physical Chemistry, Vol. 100, No. 15, 1996, p. 6288-6297.

Research output: Contribution to journalArticle

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