ISSN:
0192-8651
Keywords:
electronic structure
;
transition metals
;
pseudospectral methods
;
Hartree-Fock theory
;
density functional theory
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
We have developed a parameterization enabling ab initio electronic structure calculation via the PS-GVB program on transition-metal-containing systems using two standard effective core potential basis sets. Results are compared with Gaussian-92 for a wide range of complexes, and superior performance is demonstrated with regard to computational efficiency for single-point energies and geometry optimization. Additionally, the initial guess strategy in PS-GVB is shown to provide considerably more reliable convergence to the ground state. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1863-1874, 1997
Additional Material:
9 Tab.
Type of Medium:
Electronic Resource
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