Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
8 (1974), S. 363-372
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The spin projected extended Hartree-Fock equations for successive optimization of the orbitals are derived for the four-electron case and applied to butadiene in the PPP approximation. The method shows an excellent convergence and gives 91.4% of the correlation energy for the given model-Hamiltonian.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560080305
Permalink
| Library |
Location |
Call Number |
Volume/Issue/Year |
Availability |
