PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states

15 February 1975

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 62 (4) , 1225-1234
https://doi.org/10.1063/1.430637

Abstract

The methods of configuration interaction with double substitutions to pair natural orbitals (PNO−CI) and of the coupled electron pair approximation (CEPA) proposed by W. Meyer are improved by combination with a new scheme of the calculation of the pair natural orbitals (PNO) and an efficient iterative scheme for the diagonalization of the CI matrix. The relevant matrix elements for the closed shell case are tabulated, the quantities that are pertinent for an analysis of the correlation energy are defined, and the organization of the computer programs is described.

This publication has 52 references indexed in Scilit:

Fully Self-Consistent Brueckner-Hartree-Fock and Renormalized Brueckner-Hartree-Fock Calculation for ${}^{4}{He}$ and ${}^{16}O$
Physical Review C, 1973
Ab InitioCalculation of the Helium-Helium ${}^{1}Σ_{g}^{+}$ Potential at Intermediate and Large Separations
Physical Review Letters, 1970
Atomic Bethe-Goldstone Equations. III. Correlation Energies of Ground States of Be, B, C, N, O, F, and Ne
Physical Review B, 1968
Electronic Correlation in Atoms and Molecules
Advances in Chemical Physics, 1965
Direct Determination of Natural Orbitals and Natural Expansion Coefficients of Many-Electron Wavefunctions. I. Natural Orbitals in the Geminal Product Approximation
The Journal of Chemical Physics, 1964
Correlation Effects in Many Fermion Systems. II. Linked Clusters
Physical Review B, 1964
Compound pair states in imperfect Fermi gases
Nuclear Physics, 1961
Some Recent Advances in Density Matrix Theory
Reviews of Modern Physics, 1960
Bound states of a many-particle system
Nuclear Physics, 1958
On the basis of orbital theories
Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1955