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:
LCGTO-LSD and LCGTO-NLSD methods have been tested for the study of water-carbon dioxide weakly bound binary complex. Different local and nonlocal exchange-correlation energy functionals and many grid radial points have been used. Results show that both nonlocal corrections and a large number of radial points in the grid are mandatory for well reproducing the experimental data. © 1994 John Wiley & Sons, Inc.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520426
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