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The generator coordinate method in the unrestricted Hartree‐Fock formalism
Author(s) -
Angelotti W. F. D.,
Haiduke R. L. A.,
Trsic M.
Publication year - 2011
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.23013
Subject(s) - hartree–fock method , formalism (music) , atomic orbital , gaussian , quantum mechanics , generator (circuit theory) , quantum , physics , atomic physics , chemistry , electron , art , musical , power (physics) , visual arts
The generator coordinate method was implemented in the unrestricted Hartree‐Fock formalism. Weight functions were built from Gaussian generator functions for 1s, 2s, and 2p orbitals of carbon and oxygen atoms. These weight functions show a similar behavior to those found in the generator coordinate restricted Hartree‐Fock method, i.e., they are smooth, continuous, and tend to zero in the limits of integration. Moreover, the weight functions obtained are different for spin‐up and spin‐down electrons what is a result from spin polarization. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012