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:
Analytical derivatives are dependent upon derivatives of the Ao basis set and the MO relaxation. By separating these effects on derivatives, they can be individually studied. We show that the coupled-cluster single and double (CCSD) model introduces most of the MO relaxation effects required by gradients, hessians, dipole, and polarizability derivatives. This finding should make it possible to simplify analytical derivative evaluation at the CCSD level.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560320747
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