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- PSI is an ab initio quantum chemistry software package using MC-SCF, CC, CI, MP2, MP2-R12 methods. · http://www.psicode.orgPSI is an ab initio quantum chemistry software package using MC-SCF, CC, CI, MP2, MP2-R12 methods. · http://www.psicode.orga year and 3 months agoby drmatusek1
- 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. · http://www.nwchem-sw.orgNWChem 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.orga year and 3 months agoby drmatusek1
- Dalton 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/Dalton 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/a year and 3 months agoby drmatusek1
- 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. · http://www.msg.chem.iastate.edu/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. · http://www.msg.chem.iastate.edu/a year and 3 months agoby drmatusek1
- COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules. · http://www.univie.ac.at/columbus/COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules. · http://www.univie.ac.at/columbus/a year and 3 months agoby drmatusek1
- Henry F. Schaefer III (Eds.). . Modern Theoretical Chemistry Plenum Press, New York, (1977)Henry F. Schaefer III (Eds.). . Modern Theoretical Chemistry Plenum Press, New York, (1977)a month and 28 days agoby drmatusek1
- Trygve Helgaker, Sonia Coriani, Poul Jorgensen, Kasper Kristensen, Jeppe Olsen, and Kenneth Ruud. Chemical Reviews 112(1):543-631 (January 2012)Trygve Helgaker, Sonia Coriani, Poul Jorgensen, Kasper Kristensen, Jeppe Olsen, and Kenneth Ruud. Chemical Reviews 112(1):543-631 (January 2012)a year and 3 months agoby drmatusek1
- Péter G. Szalay, Thomas Müller, Gergely Gidofalvi, Hans Lischka, and Ron Shepard. Chemical Reviews 112(1):108-181 (January 2012)Péter G. Szalay, Thomas Müller, Gergely Gidofalvi, Hans Lischka, and Ron Shepard. Chemical Reviews 112(1):108-181 (January 2012)a year and 3 months agoby drmatusek1
- Valera Veryazov, Per Åke Malmqvist, and Björn O. Roos. International Journal of Quantum Chemistry 111(13):3329--3338 (November 2011)Valera Veryazov, Per Åke Malmqvist, and Björn O. Roos. International Journal of Quantum Chemistry 111(13):3329--3338 (November 2011)a year and 10 months agoby drmatusek1
- Michael W. Schmidt, and Mark S. Gordon. Annual Review of Physical Chemistry 49(1):233-266 (May 1998)Michael W. Schmidt, and Mark S. Gordon. Annual Review of Physical Chemistry 49(1):233-266 (May 1998)a year and 10 months agoby drmatusek1