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Optimization of molecular electronic structure calculations. 2. Calculation of symmetry‐reduced matrix elements
Author(s) -
Kovrikov A. B.
Publication year - 1990
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.560380303
Subject(s) - basis (linear algebra) , hamiltonian (control theory) , atomic orbital , electronic structure , formalism (music) , fock matrix , symmetry (geometry) , molecular orbital , hamiltonian matrix , hartree–fock method , quantum mechanics , basis function , physics , computational chemistry , chemistry , molecule , mathematics , symmetric matrix , geometry , art , mathematical optimization , musical , eigenvalues and eigenvectors , visual arts , electron
A suggested formalism of the local symmetricized orbitals in conjunction with the selection technique for independent blocks of integrals in an original basis is used for a construction of multielectron Hamiltonian matrix elements in the symmetry orbital basis. The optimal molecular electronic structure calculation algorithm with the Hartree–Fock–Roothaan method in the symmetricized basis was obtained as a result. The minimal number of fundamentally distinguished (symmetry attributed) elements both in original and in symmetricized basis is used in the calculations.