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A constant‐denominator perturbation theory using circulant orbitals
Author(s) -
Chen MinBo,
Parr Robert G.
Publication year - 1985
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.560270609
Subject(s) - møller–plesset perturbation theory , atomic orbital , circulant matrix , hamiltonian (control theory) , beryllium , formalism (music) , perturbation (astronomy) , quantum mechanics , eigenfunction , perturbation theory (quantum mechanics) , physics , computational chemistry , chemistry , atomic physics , mathematics , eigenvalues and eigenvectors , combinatorics , art , mathematical optimization , musical , visual arts , electron , nuclear physics
A constant‐denominator perturbation formalism is developed employing a basis of circulant orbitals and a projected Møller–Plesset partitioning of the Hamiltonian operator. A formal justification for the classical Unsöld approximation is thereby provided. A calculation of correlation energy in the beryllium atom is carried out, and the results are compared with results obtained by the full configuration interaction method and conventional Møller–Plesset perturbation theory.