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Open-Shell coupled-cluster method: Variational and nonvariational calculation of ionization potentials (1986)

Haque, Azizul ; Kaldor, Uzi

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 29 (1986), S. 425-433

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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: A hermitian, variational open-shell coupled-cluster method is described and applied to the calculation of H2O and N2 ionization potentials in the T ≈ T2 approximation. A nonvariational calculation is also carried out, with the inclusion of T1 and T3 in addition to T2. Both methods give fair agreement with experiment when only T2 is taken into account. T3, which is included at present in the nonvariational scheme only, has a considerable effect on the results and gives good agreement with experiment.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560290316

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