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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 .
Open Babel is a free chemical informatics software designed to facilitate the conversion of Chemical file formats and manage molecular data. [3] It serves as a chemical expert system, widely used in fields such as cheminformatics, molecular modelling, and computational chemistry. Open Babel provides both a comprehensive library and command-line ...
Download QR code; Print/export ... Free chemistry software (16 P) M. Mass spectrometry software (21 P) Pages in category "Chemistry software"
Download QR code; Print/export Download as PDF; Printable version; ... Help. Pages in category "Free chemistry software" The following 16 pages are in this category ...
Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-specific parts (memory allocation, disk input/output, network), mathematic functions (e.g., matrix operations), and quantum chemistry methods (such as ...
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
Space-filling model of loratadine created using Avogadro.. Molecule builder-editor for Windows, Linux, Unix, and macOS.; All source code is licensed under the GNU General Public License (GPL) version 2.
The PC cluster was a complete success, and significantly outperformed the IBM Workstation cluster that was the group's computational mainstay at a small amount of its expense. [ 1 ] The PQS programming was demonstrated on the TEXAS code and parts of it, chiefly the NMR code, were authorized to PQS from the University of Arkansas. [ 1 ]