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Extension of the PS-GVB electronic structure code to transition metal complexes (1997)

Mainz, Daniel T. ; Klicic, Jasna J. ; Friesner, Richard A. ; [weitere]

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 18 (1997), S. 1863-1874

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Details

ISSN: 0192-8651

Schlagwort(e): electronic structure ; transition metals ; pseudospectral methods ; Hartree-Fock theory ; density functional theory ; Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: 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

Zusätzliches Material: 9 Tab.

Materialart: Digitale Medien

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