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Open‐Shell coupled‐cluster method: Variational and nonvariational calculation of ionization potentials
Author(s) -
Haque Azizul,
Kaldor Uzi
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290316
Subject(s) - ionization , coupled cluster , open shell , shell (structure) , cluster (spacecraft) , physics , ionization energy , hermitian matrix , atomic physics , variational method , quantum mechanics , ion , molecule , materials science , computer science , composite material , programming language
A hermitian, variational open‐shell coupled‐cluster method is described and applied to the calculation of H 2 O and N 2 ionization potentials in the T ≈ T 2 approximation. A nonvariational calculation is also carried out, with the inclusion of T 1 and T 3 in addition to T 2 . Both methods give fair agreement with experiment when only T 2 is taken into account. T 3 , which is included at present in the nonvariational scheme only, has a considerable effect on the results and gives good agreement with experiment.