Chemistry with ADF

G. te Velde, F.M. Bickelhaupt, E.J. Baerends, C. Fonseca Guerra, S. Dr. van Gisbergen, J.G. Snijders, T. Ziegler

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb potential, and STO basis functions). Recent developments enhance the efficiency of ADF (e.g., parallelization, near order-N scaling, QM/MM) and its functionality (e.g., NMR chemical shifts, COSMO solvent effects, ZORA relativistic method, excitation energies, frequency-dependent (hyper)polarizabilities, atomic VDD charges). In the Applications section we discuss the physical model of the electronic structure and the chemical bond, i.e., the Kohn-Sham molecular orbital (MO) theory, and illustrate the power of the Kohn-Sham MO model in conjunction with the ADF-typical fragment approach to quantitatively understand and predict chemical phenomena. We review the "Activation-strain TS interaction" (ATS) model of chemical reactivity as a conceptual framework for understanding how activation barriers of various types of (competing) reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis. Finally, we include a brief discussion of exemplary applications in the field of biochemistry (structure and bonding of DNA) and of time-dependent density functional theory (TDDFT) to indicate how this development further reinforces the ADF tools for the analysis of chemical phenomena.
Original languageEnglish
Pages (from-to)931-967
JournalJournal of Computational Chemistry
Volume22
Issue number9
DOIs
Publication statusPublished - 2001

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