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- W2034133727 abstract "The general formulas for the evaluation of the π–electron core integrals are introduced for homonuclear molecules. The core integrals of the orthogonal and nonorthogonal basis sets α β α and β, and β, are calculated for the specific models. In order to check the validity of the present method, such integrals are applied to the ppp–scf calculations of the electronic states of ethylene, benzene, and naphthalene." @default.
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- W2034133727 date "2009-06-18" @default.
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- W2034133727 title "Core integrals of 2pπ-electron evaluated from heisenberg's equation of motion" @default.
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- W2034133727 doi "https://doi.org/10.1002/qua.560070741" @default.
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