ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The sum of the second- and fourth-order Hylleraas functionals and the Newton-Raphson optimization technique have been used to optimize a manifold of first- and second-order correlation orbitals (FOCOS and SOCOS) for the spin-restricted Hartree-Fock (RHF) wave function. The correlation orbitals are linear combinations of the RHF virtual orbitals. The computational implementation of the new method is discussed and a numerical application to a simple model system is presented to illustrate the capabilities of the proposed methodology.
Zusätzliches Material:
3 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560400810