BibSonomy bookmarks for /user/drmatusek/theoryhttps://www.bibsonomy.org/user/drmatusek/theoryBibSonomy RSS Feed for /user/drmatusek/theorySymmetry-Adapted Perturbation TheorySAPT 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>Point Group SymmetryThis site contains details of various point-group symmetries, their inter-relations and specific information regarding dipole-transition selection rules. http://www.staff.ncl.ac.uk/j.p.goss/symmetry/index.htmldrmatusek2012-03-09T02:49:30+01:00chemistry group quantum symmetry theory <span itemprop="description">This site contains details of various point-group symmetries, their inter-relations and specific information regarding dipole-transition selection rules. </span>CCCBDB Computational Chemistry Comparison and Benchmark DatabaseThe 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: Python Quantum ChemistryPyQuante 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 "rate-determining" modules also written in C for speed.</span>PSI: An Ab Initio Quantum Chemistry PackagePSI is an ab initio quantum chemistry software package using MC-SCF, CC, CI, MP2, MP2-R12 methods.http://www.psicode.orgdrmatusek2012-02-26T04:09:18+01:00chemistry cluster configuration coupled interaction mcscf perturbation quantum software theory <span itemprop="description">PSI is an ab initio quantum chemistry software package using MC-SCF, CC, CI, MP2, MP2-R12 methods.</span>NWChem: High Performance Computational Chemistry SoftwareNWChem is an electronic structure package that features MC-SCF, MPn, CC, CI, and DFT methods. Properties, solvation models, QM/MM, and MD simulations are also possible.http://www.nwchem-sw.orgdrmatusek2012-02-26T03:51:51+01:00chemistry cluster configuration coupled density functional interaction mcscf perturbation python quantum software theory <span itemprop="description">NWChem is an electronic structure package that features MC-SCF, MPn, CC, CI, and DFT methods. Properties, solvation models, QM/MM, and MD simulations are also possible.</span>Dalton Quantum Chemistry Program SuiteDalton is a full-featured electronic structure package specialising in optical and magnetic properties. It has MC-SCF, CC, CI, and DFT wave functions.http://dirac.chem.sdu.dk/daltonprogram.org/drmatusek2012-02-26T01:51:13+01:00chemistry cluster configuration coupled density functional interaction mcscf quantum software theory <span itemprop="description">Dalton is a full-featured electronic structure package specialising in optical and magnetic properties. It has MC-SCF, CC, CI, and DFT wave functions.</span>Official Gaussian WebsiteGaussian 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>Gordon Group/GAMESS HomepageGAMESS-US is a full-featured electronic structure software package with MC-SCF, CC, DFT, and CI wave functions. QM/MM, FMO, solvation, and MD calculations are also possible.http://www.msg.chem.iastate.edu/drmatusek2012-02-26T01:38:14+01:00chemistry cluster configuration coupled density functional interaction mcscf quantum theory <span itemprop="description">GAMESS-US is a full-featured electronic structure software package with MC-SCF, CC, DFT, and CI wave functions. QM/MM, FMO, solvation, and MD calculations are also possible.</span>ACESACES is an ab initio software package specialising in coupled-cluster methods.http://www.qtp.ufl.edu/ACES/index.shtmldrmatusek2012-02-26T01:28:37+01:00chemistry cluster coupled quantum software theory <span itemprop="description">ACES is an ab initio software package specialising in coupled-cluster methods.</span>