The choice of basis sets included in ADF is limited, but it is possible to create new sets if needed. One can choose between several exchange and correlation functionals that can be parametrized including Becke-Perdew, Becke exchange with LYP correlation,ġ0.1021/ja0598311 CCC: $33.50 © 2006 American Chemical Society The Sybil and Amber force fields are provided with ADF and can easily be modified by the user. The methods used are primarily DFT, although it also allows the user to use QM/MM methods in order to treat larger systems. It can also treat problems of solvation and conduct transition state searches. This package allows calculation of ground- and excited-state energies, as well as harmonic vibrational frequencies, optimized structures, and even molecular properties such as NMR spin coupling or NMR spin-spin coupling. The Web site is very useful in providing links to more documentation and possible help, as well as a list of related journal articles. Examples are also given in the documentation, and the input/ output can be found in the directory where the program has been installed. The documentation is extensive and well organized into several sections, including installation, tutorial, and detailed instructions about the program package. The user can either download the precompiled executables for the compatible platforms mentioned or download the source code directly if necessary. The software was easy to set up on the two platforms used in the review, Linux RedHat 9 and Windows XP. ADF requires no more than 256 MB of memory, but at least 512MB or 1GB are suggested for large calculations. This program package is available for Linux, Windows, Mac OS X, and several Unix platforms. In Methods and Techniques for Computational Chemistry Clementi, E., Corongiu, C., Eds. Parallelisation of the Amsterdam Density Functional Program. A great overview of the functionality of this program is given in the literature: te Velde, G. Baerends, in Calgary under Ziegler, and in Groningen under Snijders, as well as by several other research groups. Amsterdam Density Functional (ADF) is an electronic structure package primarily developed by chemistry groups in Amsterdam under Prof. Scientific Computing and Modelling NV, Vrije Universiteit, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam, the Netherlands.
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