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 usefulness and reliability of the recent BSSE-free SCF algorithm based on the “chemical Hamiltonian approach” (CHA/F) is demonstrated by calculating potential curves for several hydrogen-bonded complexes with 4-31G, 6-31G, and 6-31G** basis sets. It is concluded that the CHA/F scheme gives results that are numerically close to those of the Boys-Bernardi a posteriori correction scheme but are free from the “overcompensation” characteristic of the latter at smaller distances and given basis sets. © 1992 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560430607