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Benchmark full configuration-interaction calculations on HF and NH2 (1986)

Bauschlicher, C. W., Jr. ; Langhoff, S. R. ; Handy, N. C. ; [et al.]

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Publication Date: 2011-08-19

Description: Full configuration-interaction (FCI) calculations are performed at selected geometries for the 1-sigma(+) state of HF and the 2-B(1) and 2-A(1) states of NH2 using both DZ and DZP gaussian basis sets. Higher excitations become more important when the bonds are stretched and the self-consistent field (SCF) reference becomes a poorer zeroth-order description of the wave function. The complete active space SCF - multireference configuration-interaction (CASSCF-MRCI) procedure gives excellent agreement with the FCI potentials, especially when corrected with a multi-reference analog of the Davidson correction.

Keywords: INORGANIC AND PHYSICAL CHEMISTRY

Type: Journal of Chemical Physics (ISSN 0021-9606); 85; 1469-147

Format: text

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