Implementation and Benchmark Tests of the DFTB Method and Its Application in the ONIOM Method

Zheng, Guishan (author): Emory Univ, Cherry Emerson Ctr Sci Computat, Atlanta, GA 30322 USA; Emory Univ, Dept Chem, Atlanta, GA 30322 USA

Lundberg, Marcus, 1974- (author): Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan

Jakowski, Jacek (author): Emory Univ, Cherry Emerson Ctr Sci Computat, Atlanta, GA 30322 USA; Emory Univ, Dept Chem, Atlanta, GA 30322 USA

Morokuma, Keiji (author): Emory Univ, Cherry Emerson Ctr Sci Computat, Atlanta, GA 30322 USA; Emory Univ, Dept Chem, Atlanta, GA 30322 USA; Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan

(creator_code:org_t)

Wiley, 2009
2009
English.
In: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 109:9, s. 1841-1854

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Abstract Subject headings

We present the theoretical and implementation details of the DFTB method with analytical gradients into the Gaussian package. SCF optimization performance with DIIS method is compared with modified Broyden method and Anderson methods, from which DIIS method is to be preferred. The number of geometry optimization steps can be significantly decreased with the Berny algorithm compared to the conjugated gradient method. From the comparison of geometry parameters as well as trends in the change of HOMO and LUMO energies, the results show clearly that DFTB can reproduce values obtained at the B3LYP/6-31G(d) level well. We also investigated the DFTB method as the low level quantum mechanical (QM) method in an ONIOM (QM:QM') description for all amino acid model system and found DFTB promising as a method to describe polarization and charge-transfer effects in large systems.

By the author/editor: Zheng, Guishan; Lundberg, Marcus ...; Jakowski, Jacek; Vreven, Thom; Frisch, Michael ...; Morokuma, Keiji

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Physical Chemist ...

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