Tuesday 21 September 2021
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Computational Tools


- The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
  The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. 


  XCrySDen is a crystalline and molecular structure visualisation program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It can run on most UNIX platforms, without any special hardware requirements.

image of a piece of amber


  Assisted Model Building with Energy Refinement "Amber" refers to two things: a set of molecular mechanical force fields for the simulation of biomolecules (which are in the public domain, and are used in a variety of simulation programs); and a package of molecular simulation programs which includes source code and demos.


The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality. 
Restricted (Closed Shell) and Unrestricted (Spin-polarized) calculations can be performed with all-electron and valence-only basis sets with effective core pseudo-potentials.


Gaussian 09 is designed to model a broad range of molecular systems under a variety of conditions, performing its computations starting from the basic laws of quantum mechanics. Theoretical chemists can use Gaussian 09 to perform basic research in established and emerging areas of chemical interest. Experimental chemists can use it to study molecules and reactions of definite or potential interest, including both stable species and those compounds which are difficult or impossible to observe experimentally (short-lived intermediates, transition structures and so on).
Gaussian 09 can also predict energies, molecular structures, vibrational frequencies and numerous molecular properties for systems in the gas phase and in solution, and it can model both their ground state and excited states. Chemists can apply these fundamental results to their own investigations, using Gaussian 09 to explore chemical phenomena like substituent effects, reaction mechanisms and electronic transitions.







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