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

R. Ahlrichs; H. Lischka; V. Staemmler; W. Kutzelnigg

doi:10.1063/1.430637

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

R. Ahlrichs, H. Lischka, V. Staemmler, W. Kutzelnigg

Chemistry and Biochemistry

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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.

Original language	English
Pages (from-to)	1225-1234
Number of pages	10
Journal	The Journal of Chemical Physics
Volume	62
Issue number	4
DOIs	https://doi.org/10.1063/1.430637
State	Published - 1975

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title = "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",

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.",

author = "R. Ahlrichs and H. Lischka and V. Staemmler and W. Kutzelnigg",

year = "1975",

doi = "10.1063/1.430637",

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Ahlrichs, R, Lischka, H, Staemmler, V & Kutzelnigg, W 1975, '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', The Journal of Chemical Physics, vol. 62, no. 4, pp. 1225-1234. https://doi.org/10.1063/1.430637

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. / Ahlrichs, R.; Lischka, H.; Staemmler, V. et al.
In: The Journal of Chemical Physics, Vol. 62, No. 4, 1975, p. 1225-1234.

Research output: Contribution to journal › Article › peer-review

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AB - 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.

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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

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