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Full-Text Articles in Physical Sciences and Mathematics
Geminal Model Chemistry Ii. Perturbative Corrections, Vitaly A. Rassolov, Feng Xu, Sophya Garashchuk
Geminal Model Chemistry Ii. Perturbative Corrections, Vitaly A. Rassolov, Feng Xu, Sophya Garashchuk
Faculty Publications
We introduce and investigate a chemical model based on perturbative corrections to the product of singlet-type strongly orthogonal geminals wave function. Two specific points are addressed (i) Overall chemical accuracy of such a model with perturbative corrections at a leading order; (ii) Quality of strong orthogonality approximation of geminals in diverse chemical systems. We use the Epstein–Nesbet form of perturbation theory and show that its known shortcomings disappear when it is used with the reference Hamiltonian based on strongly orthogonal geminals. Application of this model to various chemical systems reveals that strongly orthogonal geminals are well suited for chemical models, …
Geminal Model Chemistry Ii. Perturbative Corrections, V. A. Rassolov, F. Xu, Sophya V. Garashchuk
Geminal Model Chemistry Ii. Perturbative Corrections, V. A. Rassolov, F. Xu, Sophya V. Garashchuk
Faculty Publications
We introduce and investigate a chemical model based on perturbative corrections to the product of singlet-type strongly orthogonal geminals wave function. Two specific points are addressed (i) Overall chemical accuracy of such a model with perturbative corrections at a leading order; (ii) Quality of strong orthogonality approximation of geminals in diverse chemical systems. We use the Epstein–Nesbet form of perturbation theory and show that its known shortcomings disappear when it is used with the reference Hamiltonian based on strongly orthogonal geminals. Application of this model to various chemical systems reveals that strongly orthogonal geminals are well suited for chemical models, …