A comparison of single-reference coupled-cluster and multi-reference configuration interaction methods for representative cuts of the H2S((1)A ') potential energy surface


Song Y. Z. , Kinal A. , Caridade P. J. S. B. , Varandas A. J. C. , Piecuch P.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.859, ss.22-29, 2008 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 859
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.theochem.2008.02.028
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.22-29

Özet

Three cuts of the H2S((1)A') potential energy surface, which correspond to the dissociation of a single S-H bond [cut (i)], the simultaneous, C-2v-symmetric, dissociation of both S-H bonds [cut (ii)], and the C-2v-symmetric minimum energy dissociation pathway leading to H-2(X 1 Sigma(+)(g)) and S(3p(4) D-1) [cut (iii)], are examined with the conventional and completely renormalized (CR) coupled-cluster (CC) methods, and the multi-reference configuration interaction approach [MRCI(Q)]. The size extensive CR-CC method with singles, doubles, and non-iterative triples, termed CR-CC(2,3), provides the results of the MRCI(Q) quality for cuts (i) and (iii). To obtain a similar quality for cut (ii), the CR-CC(2,3) energy must be corrected for the effect of quadruply excited clusters. (C) 2008 Elsevier B.V. All rights reserved.