https://www.bibsonomy.org/user/drmatusek/fockBibSonomy RSS Feed for /user/drmatusek/fockSAPT is a collection of computer codes designed to implement the many-body (body = electron) version of Symmetry-Adapted Perturbation Theory for intermolecular interactions. This code has been extensively used in studies of intermolecular forces. For a description of SAPT see: B. Jeziorski, R. Moszynski, and K. Szalewicz “Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes”, Chem. Rev. 94, 1887-1930 (1994).http://www.physics.udel.edu/~szalewic/SAPT/index.htmldrmatusek2013-01-03T04:15:49+01:00chemistry fock hartree perturbation quantum software theory <span itemprop="description">SAPT is a collection of computer codes designed to implement the many-body (body = electron) version of Symmetry-Adapted Perturbation Theory for intermolecular interactions. This code has been extensively used in studies of intermolecular forces. For a description of SAPT see: B. Jeziorski, R. Moszynski, and K. Szalewicz “Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes”, Chem. Rev. 94, 1887-1930 (1994).</span>The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set of gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.http://cccbdb.nist.gov/drmatusek2012-03-02T05:58:07+01:00NIST chemistry cluster coupled database density fock functional hartree perturbation quantum theory <span itemprop="description">The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set of gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.</span>PyQuante is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many "rate-determining" modules also written in C for speed.http://pyquante.sourceforge.netdrmatusek2012-02-26T04:14:33+01:00chemistry density fock functional hartree perturbation programming python quantum software theory <span itemprop="description">PyQuante is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many &#034;rate-determining&#034; modules also written in C for speed.</span>Gaussian is full-feature quantum chemistry software package with HF, CC, and DFT wave functions.http://www.gaussian.com/drmatusek2012-02-26T01:41:37+01:00chemistry cluster coupled density fock functional hartree perturbation quantum software theory <span itemprop="description">Gaussian is full-feature quantum chemistry software package with HF, CC, and DFT wave functions.</span>