Premium
Semidirect algorithms in electron propagator calculations
Author(s) -
Zakrzewski V. G.,
Ortiz J. V.
Publication year - 1994
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.560520806
Subject(s) - propagator , diagonal , symmetry (geometry) , electron , physics , ionization , symmetry group , group (periodic table) , quantum mechanics , chemistry , mathematical physics , mathematics , geometry , ion
Electron propagator calculations have been executed with a semi‐direct algorithm that generates only a subset of transformed electron repulsion integrals and that takes advantage of Abelian point group symmetry. Diagonal self‐energy expressions that are advantageous for large molecules are employed. Illustrative calculations with basis sets in excess of 200 functions include evaluations of the ionization energies of C 7 2− and Zn(C 5 H 5 ) 2 . In the former application, a bound dianion obtains for a D 3 h structure. In the latter, many final states of the same symmetry are calculated without difficulty. © 1994 John Wiley & Sons, Inc.