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:
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