Amsterdam density-functional

ADF (we tested Version 1999.02) stands for Amsterdam density functional. This is a DFT program with several notable features, including the use of a STO basis set and the ability to perform relativistic DFT calculations. Both LDA and... 

Most of the methodologies discussed in Section II.C have been implemented into the Amsterdam Density Functional program package and are available from the 2009 release onward (56-58). 

There has been much recent progress in the application of density functional theory (DFT) to the calculation of shift tensors, and several methods are presently available. The sum-over-state (SOS) DFT method developed by Malkin et al. (70) does not explicitly include the current density, but it has been parametrized to improve numerical accuracy. Ziegler and coworkers have described a GIAO-DFT method (71) that is available as part of the Amsterdam density functional package (72). An alternate method developed by Cheeseman and co-workers (73) is implemented in Gaussian 94 (74). 

Amsterdam Density Functional (ADF), Users Guide, Release 1.1. Department of Theoretical Chemistry, Free University, Amsterdam, The Netherlands, 1994. 

The calculation of NMR shielding tensors based on DFT and the GIAO approach has been implemented into the Amsterdam Density Functional code ADF (27,25-27). The non-relativistic as well as scalar relativistic (Pauli) implementations are the work of Schreckenbach and Ziegler (5-7) whereas the spin-orbit (Pauli) and ZORA NMR approaches were implemented by Wolff et al. (9,10). For the mathematical and technical details, the reader is referred to the literature. 

The potential energy surfaces for the SN2 reactions at carbon, silicon, and phosphorus have been calculated using the Amsterdam Density Functional method with the... 

C. Fonseca Guerra, O. Visser, J. G. Snijders, G. te Velde, and E. J. Baerends, in Methods and Techniques for Computational Chemistry, E. Clementi and G. Corongiu, Eds., STEF, Cagliari, Italy, 1995, pp. 305-395, and references therein. Parallelisation of the Amsterdam Density Functional Program. 

The calculations have been performed using the Amsterdam Density Functional (ADF) program package [17-21] with the choice of the functionals described in Ref. [10]. We used a triple zeta basis in all geometry optimizations. For the chosen examples the two-state approximation is valid though using an extended basis set the LUMO is well separated from higher excited MOs of the same symmetry. 

Amsterdam Density Functional, Theoretical Chemistry, Vrije Uni-versiteit, Amsterdam, The Netherland (1995). 

Amsterdam Density Functional Package ADF 2000.02, Department of Theoretical Chemistry, Vrije Universiteit, Amsterdam, http //www.scm.com. 

Theoretical Chemistry Amsterdam Density Functional (ADF) (2000) Rev. 2000.02, Vrije Univer-siteit De Boelelaan, Amsterdam... 

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