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Semiempirical antisymmetrized geminal power calculation for molecular spectra (1984)

Edwards, W. Daniel ; Öhrn, N. Yngve ; Weiner, Brian L. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 26 (1984), S. 507-517

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Calculation of antisymmetrized geminal power wave functions using semiempirical integrals are presented for a series of six-membered heterocyclic compounds. Electronic spectra and oscillator strengths were calculated from these wave functions using excitation propagator techniques as well as more traditional Hartree-Fock configuration interaction methods. The results using various parametrization schemes are compared to each other as well as to experiment.

Additional Material: 4 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560260846

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