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Density Functional Methods in Chemistry pp 155–174Cite as

DGauss: Density Functional — Gaussian Approach. Implementation and Applications

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Abstract

The DGauss program (for Density — Gaussian) is an analytical implementation of the density functional (DF) method. In this approach variational fitting to the density can be accomplished leading to exact Coulomb forces. Remaining exchange-correlation energy is a smooth function of the density and can be accurately fitted on a small, adaptive set of grid points. The DGauss program employs Gaussian basis sets. This allows one to build on the wealth of experience gained from Hartree-Fock (HF) molecular orbital calculations. HF basis sets used in DF calculations lead to accurate molecular geometries. However, energetics of reactions are reproduced much better if local spin density (LSD) optimized basis sets are used. Gradient corrected Hamiltonians have to be used in order to yield meaningful results for energetics of chemical reactions, particularly if different types of bonds and/or weak bonds are involved. The Becke-Perdew (BP) and Becke-Stoll (BSPP) DF-gradient Hamiltonians are examined in this paper for hydrogenation reactions, reactions involving single and double bonds and zinc-water complexes. The recently developed analytical energy gradient technique was used to optimize the geometries and calculate vibrational frequencies of organic and organo-metallic molecules.

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Authors
  1. J. Andzelm
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Editors and Affiliations

  1. Ohio Supercomputer Center, 1224 Kinnear Road, Columbus, OH, 43212, USA

    Jan K. Labanowski

  2. Industry, Science, and Technology Department, Cray Research, Inc., 655 East Lone Oak Drive, Eagan, MN, 55121, USA

    Jan W. Andzelm

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Andzelm, J. (1991). DGauss: Density Functional — Gaussian Approach. Implementation and Applications. In: Labanowski, J.K., Andzelm, J.W. (eds) Density Functional Methods in Chemistry. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-3136-3_11

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  • DOI: https://doi.org/10.1007/978-1-4612-3136-3_11

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