On the role of configuration interaction in semi-empirical methods. (CI calculations of energy surfaces)

W. Jakubetz; H. Lischka; P. Rosmus; P. Schuster

doi:10.1016/0009-2614(71)80526-2

On the role of configuration interaction in semi-empirical methods. (CI calculations of energy surfaces)

W. Jakubetz, H. Lischka, P. Rosmus, P. Schuster

Chemistry and Biochemistry

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Abstract

CNDO energy functions with complete configuration interaction (CCl) were calculated for several small molecules - HF, (HO)^-, H₂O, (H₂F)⁺ and (FHF)^-. CCI does not change very much the calculated equilibrium geometries and the corresponding energies. With respect to dissociation two cases can be distinguished: if both fragments are closed-shell systems, the SCF energy is a good approximation to the energy surface calculated with CCI. On the other hand dissociation into open-shell parts cannot be described reasonably by the one-determinantal wavefunction of the SCF approximation.

Original language	English
Pages (from-to)	38-41
Number of pages	4
Journal	Chemical Physics Letters
Volume	11
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(71)80526-2
State	Published - Sep 15 1971

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abstract = "CNDO energy functions with complete configuration interaction (CCl) were calculated for several small molecules - HF, (HO)-, H2O, (H2F)+ and (FHF)-. CCI does not change very much the calculated equilibrium geometries and the corresponding energies. With respect to dissociation two cases can be distinguished: if both fragments are closed-shell systems, the SCF energy is a good approximation to the energy surface calculated with CCI. On the other hand dissociation into open-shell parts cannot be described reasonably by the one-determinantal wavefunction of the SCF approximation.",

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AU - Jakubetz, W.

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AU - Rosmus, P.

AU - Schuster, P.

PY - 1971/9/15

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N2 - CNDO energy functions with complete configuration interaction (CCl) were calculated for several small molecules - HF, (HO)-, H2O, (H2F)+ and (FHF)-. CCI does not change very much the calculated equilibrium geometries and the corresponding energies. With respect to dissociation two cases can be distinguished: if both fragments are closed-shell systems, the SCF energy is a good approximation to the energy surface calculated with CCI. On the other hand dissociation into open-shell parts cannot be described reasonably by the one-determinantal wavefunction of the SCF approximation.

AB - CNDO energy functions with complete configuration interaction (CCl) were calculated for several small molecules - HF, (HO)-, H2O, (H2F)+ and (FHF)-. CCI does not change very much the calculated equilibrium geometries and the corresponding energies. With respect to dissociation two cases can be distinguished: if both fragments are closed-shell systems, the SCF energy is a good approximation to the energy surface calculated with CCI. On the other hand dissociation into open-shell parts cannot be described reasonably by the one-determinantal wavefunction of the SCF approximation.

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On the role of configuration interaction in semi-empirical methods. (CI calculations of energy surfaces)

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