Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
48 (1993), S. 355-361
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 kinetic energy component is shown to be a well-defined quantity in the divide-and-conquer method. This kinetic energy converges to the conventional Kohn-Sham kinetic energy when the numbers of the “buffer atoms” for subsystems increase. Numerical results from sample calculations confirm that the kinetic energy component converges to the Kohn-Sham value as the basis set increases. © 1993 John Wiley & Sons, Inc.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560480836
Permalink
Library |
Location |
Call Number |
Volume/Issue/Year |
Availability |