Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
19 (1981), S. 271-282
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:
A formalism for dealing with noncanonical Hartree-Fock spin orbitals is presented within the framework of many-body perturbation theory. A test calculation on the planar methyl radical is carried out which displays certain features of open-shell calculations and which demonstrates the viability of using noncanonical spin orbitals. Results are found to be in good agreement with a previous configuration interaction calculation.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560190208
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