Multireference Møller–Plesset perturbation treatment of potential energy curve of N2

A multireference Moller-Plesset (MR-MP) perturbation method, at the second-order level, is applied to the potential energy curve of the ground state of N2, for comparison with a variety of standard ab initio methods. In spite of the drastic simplification, the MR-MP results are very reliable. The energy errors are almost independent of geometry, allowing unbiased treatment of potential energy curves. The potential efficiency and accuracy of the MR-MP approach are emphasized. © 1992 John Wiley & Sons, Inc.

[1]  Kimihiko Hirao,et al.  Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory , 1978 .

[2]  Rodney J. Bartlett,et al.  A multi-reference coupled-cluster method for molecular applications , 1984 .

[3]  Kimihiko Hirao,et al.  Direct cluster expansion method. Application to glyoxal , 1983 .

[4]  R. Bartlett,et al.  The description of N2 and F2 potential energy surfaces using multireference coupled cluster theory , 1987 .

[5]  Kerstin Andersson,et al.  Second-order perturbation theory with a CASSCF reference function , 1990 .

[6]  O. Sǐnanoğlu,et al.  MANY-ELECTRON THEORY OF ATOMS AND MOLECULES. I. SHELLS, ELECTRON PAIRS VS MANY-ELECTRON CORRELATIONS , 1962 .

[7]  O. Sǐnanoğlu,et al.  Many‐Electron Theory of Atoms and Molecules. II , 1962 .

[8]  B. Roos,et al.  A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach , 1980 .

[9]  R. Bartlett.  Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules , 1981 .

[10]  Peter Pulay,et al.  Consistent generalization of the Møller-Plesset partitioning to open-shell and multiconfigurational SCF reference states in many-body perturbation theory , 1987 .

[11]  Kimihiko Hirao,et al.  Multireference Møller-Plesset method , 1992 .

[12]  Michael A. Robb,et al.  A simple MC SCF perturbation theory: Orthogonal valence bond Møller-Plesset 2 (OVB MP2) , 1988 .

[13]  B. Roos,et al.  A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method , 1980 .

[14]  Bernard Levy,et al.  Generalized brillouin theorem for multiconfigurational SCF theories , 1968 .