Chemistry with ADF
- G. T. Velde, F. Bickelhaupt, T. Ziegler
- ChemistryJournal of Computational Chemistry
- 15 July 2001
The “Activation‐strain TS interaction” (ATS) model of chemical reactivity is reviewed as a conceptual framework for understanding how activation barriers of various types of reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis.
Towards an order-N DFT method
- C. Fonseca Guerra, J. G. Snijders, G. te Velde, E. Baerends
- Physics
- 2 November 1998
Abstract. One of the most important steps in a Kohn-Sham (KS) type density functional theory calculation is the construction of the matrix of the KS operator (the “Fock” matrix). It is desirable to…
Optimized Slater‐type basis sets for the elements 1–118
- E. V. Lenthe, E. Baerends
- ChemistryJournal of Computational Chemistry
- 15 July 2003
Seven different types of Slater type basis sets for the elements H (Z = 1) up to E118 (Z = 118), ranging from a double zeta valence quality up to a quadruple zeta valence quality, are tested in their…
Relativistic regular two‐component Hamiltonians
- E. V. Lenthe, E. Baerends, J. G. Snijders
- Physics
- 15 September 1993
In this paper, potential‐dependent transformations are used to transform the four‐component Dirac Hamiltonian to effective two‐component regular Hamiltonians. To zeroth order, the expansions give…
Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry
- F. Bickelhaupt, E. Baerends
- Chemistry
- 5 January 2007
Relativistic total energy using regular approximations
- E. V. Lenthe, E. Baerends, J. G. Snijders
- Physics
- 1 December 1994
In this paper we will discuss relativistic total energies using the zeroth order regular approximation (ZORA). A simple scaling of the ZORA one‐electron Hamiltonian is shown to yield energies for the…
The distributed ASCI Supercomputer project
- H. Bal, R. Bhoedjang, C. D. Laat
- Computer ScienceOPSR
- 1 October 2000
The paper gives a preview of the most interesting research results obtained so far in the DAS project.
The zero order regular approximation for relativistic effects: the effect of spin-orbit coupling in closed shell molecules.
- E. V. Lenthe, J. G. Snijders, E. Baerends
- Physics
- 15 October 1996
In this paper we will calculate the effect of spin–orbit coupling on properties of closed shell molecules, using the zero‐order regular approximation to the Dirac equation. Results are obtained using…
Geometry optimizations in the zero order regular approximation for relativistic effects.
- E. V. Lenthe, A. Ehlers, E. Baerends
- Chemistry
- 29 April 1999
Analytical expressions are derived for the evaluation of energy gradients in the zeroth order regular approximation (ZORA) to the Dirac equation. The electrostatic shift approximation is used to…
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