While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Quantum chemistry , also called molecular quantum mechanics , is a branch of chemistry focused on the application of quantum mechanics to chemical systems.
The Vienna Ab initio Simulation Package , better known as VASP , is a package for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. The basic methodology is density functional theory DFT , but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree—Fock exchange, many-body perturbation theory and dynamical electronic correlations within the random phase approximation.
SIESTA is an original method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems.
A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods.
PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it is developed and distributed commercially by Parallel Quantum Solutions.
There is a reduction in cost for academic users and a site license. Its strong points are geometry optimization, NMR chemical shift calculations, and large MP2 calculations, and high parallel efficiency on computing clusters. It was initially developed by the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe.
Ahlrichs, F. Furche, C. Klopper, M. Sierka, and F. Weigend, took over the responsibility for the coordination of the scientific development of TURBOMOLE program, for which the company holds all copy and intellectual property rights. ADF is frequently used for studying transition metal complexes and molecules with heavy atoms, since all elements in the periodic table can be modeled accurately and efficiently with the ZORA relativistic approach and Slater Type orbital STO all-electron basis sets.
With these features, ADF offers unique capabilities to predict molecular properties of nanoparticles and organic electronics materials. ADF is easy to use with parallel binaries, integrated GUI, and support from experts with decades of experience. The best way to convince yourself is to try out the fully functional Amsterdam Modeling Suite.
Contact us for any questions. ADF is easy to use with parallel binaries , integrated GUI , and support from experts with decades of experience. The best way to convince yourself is to try out the fully functional Amsterdam Modeling Suite. See our feature list for more, check out application areas or recent ADF highlights.
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