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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.
Pages in category "Computational chemistry software" The following 107 pages are in this category, out of 107 total. This list may not reflect recent changes .
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 ...
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
The GAMESS (US) program possesses Resolution-of-the-Identity (RI) approximated methods, which decrease the overall cost of a method by projecting the ERI tensor into three center matrices. The RI approximation has been applied to the MP2 and CCSD(T) methods, respectively.
The following is a list of Mac software – notable computer applications for current macOS operating systems. For software designed for the Classic Mac OS , see List of old Macintosh software . Audio software
Note: Wait for 20 seconds, and then turn on the computer. 2. On the keyboard, hold down the Command and Option keys, and then tap the esc key. In the Force Quit Applications window, click any program other than Finder to highlight it, and then click Force Quit. 3.
MAC addresses are primarily assigned by device manufacturers, and are therefore often referred to as the burned-in address, or as an Ethernet hardware address, hardware address, or physical address. Each address can be stored in the interface hardware, such as its read-only memory , or by a firmware mechanism.