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Calculation of dissociation energies using many-body perturbation theory

โœ Scribed by George F Adams; Gary D Bent; George D Purvis; Rodney J Bartlett

Book ID
107732928
Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
397 KB
Volume
81
Category
Article
ISSN
0009-2614

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By efficiently combining coupled-cluster iterations with the 2 n + 1 rule of perturbation theory, we report full sixth-order MBPT. All terms are evaluated with a Hartree-Fock reference and the Moller-Plesset separation of the Hamiltonian and less than an n 9 procedure. The total correction correspon

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## Abstract A formalism for dealing with noncanonical Hartreeโ€“Fock spin orbitals is presented within the framework of manyโ€body perturbation theory. A test calculation on the planar methyl radical is carried out which displays certain features of openโ€shell calculations and which demonstrates the v