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

Zheng, GuishanEmory Univ, Cherry Emerson Ctr Sci Computat, Atlanta, GA 30322 USA; Emory Univ, Dept Chem, Atlanta, GA 30322 USA (författare)

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.

Lundberg, Marcus,1974-Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan(Swepub:uu)marlu250 (författare)
Jakowski, JacekEmory Univ, Cherry Emerson Ctr Sci Computat, Atlanta, GA 30322 USA; Emory Univ, Dept Chem, Atlanta, GA 30322 USA (författare)
Vreven, ThomGaussian Inc, Wallingford, CT 06492 USA (författare)
Frisch, Michael J.Gaussian Inc, Wallingford, CT 06492 USA (författare)
Morokuma, KeijiEmory 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 (författare)
Emory Univ, Cherry Emerson Ctr Sci Computat, Atlanta, GA 30322 USA; Emory Univ, Dept Chem, Atlanta, GA 30322 USAKyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan (creator_code:org_t)

Ingår i:International Journal of Quantum Chemistry: Wiley109:9, s. 1841-18540020-76081097-461X

Av författaren/redakt...: Zheng, Guishan; Lundberg, Marcus ...; Jakowski, Jacek; Vreven, Thom; Frisch, Michael ...; Morokuma, Keiji

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