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
作者： R. Ahlrichs , H. Lischka , V. Staemmler , W. Kutzelnigg
DOI: 10.1063/1.430637
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摘要: The methods of configuration interaction with double substitutions to pair natural orbitals (PNO−CI) and the coupled electron approximation (CEPA) proposed by W. Meyer are improved combination a new scheme calculation (PNO) an efficient iterative for diagonalization CI matrix. relevant matrix elements closed shell case tabulated, quantities that pertinent analysis correlation energy defined, organization computer programs is described.
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