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:
An investigation of the influence of various gradient-corrected exchange and correlation functionals on the bond lengths and dipole moments of CO and N2O has been carried out using density functional theory. It is shown that whereas some functionals are found to be more sensitive to the basis set quality than are others, the more commonly used gradient-corrected functionals lead to properties in very good agreement with experiment provided that a sufficiently large basis set is employed. © 1995 John Wiley & Sons, Inc.
Zusätzliches Material:
5 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560560611
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