ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Slater type orbital (STO) basis sets for the atoms Sc-Zn have been derived using a technique based on the distance between subspaces. The accuracy for several properties of these basis sets has been tested. Basis sets studied are of both single- and double-zeta sizes, although this technique can be generalized for any size. Uniform quality criteria through the series of atoms Sc-Zn are difficulty to establish due to the varying number of d electrons. A comparative study at the atomic level of the quality of STO basis sets (both the two new basis sets and Clementi's basis sets) for the first-row transition elements has been carried out. Results show that the new basis sets provide better simulation for several properties. Molecular calculations on compounds with these atoms using a Gaussian expansion fitted according to the new values of optimized STOs are also included. The results obtained are similar to those reported when STO-3G basis set is used.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540121003
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