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ORCA provides an easy-to-learn input structure and thus high accessibility of quantum chemical approaches and workflows. The ORCA program package is mainly developed by Frank Neese , the department of molecular theory and spectroscopy at the Max-Planck-Institut für Kohlenforschung (MPI KoFo), and the FACCTs GmbH which also manages commercial ...
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .
Ascalaph Designer is a computer program for general purpose molecular modelling for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modelling ORCA, NWChem, Firefly, CP2K and MDynaMix [1]. [2]
Proprietary, free academic use, source code Beckman Institute: NWChem: No No Yes Yes No No Yes No No High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods Free open source, Educational Community License version 2.0 NWChem: Protein Local Optimization Program: No Yes Yes Yes ...
Turbomole version 6.5 releasing in the year 2013, comes with post-Kohn–Sham calculations within the random-phase approximation. Turbomole also comes with another significant additions including nonadiabatic molecular dynamics, ultra-efficient higher order CC methods , new density functionals and periodic calculations. [ 7 ]
MOLPRO is a software package used for accurate ab initio quantum chemistry calculations. [1] It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors.
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Free open-source, GPL C++, Qt, extensible via Python modules BALL: Molecular dynamics MM NMR: LGPL open-source: Standalone program [7] Cn3D: Free open-source: Standalone program [8] In the NCBI C++ toolkit Coot: XRD: Free open-source: Gabedit: XRD MM: Free open-source: C [9] Jmol: Free open-source: Java (applet or standalone program) Transpiled ...