Open‐Shell coupled‐cluster method: Variational and nonvariational calculation of ionization potentials

Azizul Haque, Uzi Kaldor

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)425-433
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume29
Issue number3
DOIs
StatePublished - Mar 1986

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