ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The extended Koopmans' theorem has been implemented using multiconfigurational self-consistent field wave functions calculated with the GAMESS, HONDO, and SIRIUS programs. The results of illustrative calculations are presented for the molecules HF, H2O, NH3, CH4, N2, CO, HNC, HCN, C2H2, H2CO, and B2H6. The lowest extended Koopmans' theorem ionization potentials agree well within the experimental values and the ionization potentials representing excited states of the ions show some improvements over the Koopmans' theorem values in most cases. The extended Koopmans' theorem is easily implemented and the time required to calculate the ionization energies is insignificant compared to the time required to calculate the wave function of the un-ionized molecule. © 1992 by John Wiley & Sons, Inc.
Additional Material:
11 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540130811
