Molcas developers community, maintained by Lund University
Stable release
8.6
/ June 2023
Operating system
Linux, Unix, Microsoft Windows, Mac OS X
Type
Computational Chemistry
License
academic
Website
www.molcas.org
MOLCAS is an ab initio computational chemistry program, developed as a joint project by a number of international institutes. MOLCAS is developed by scientists to be used by scientists. It is not primarily a commercial product and it is not sold in order to produce a fortune for its owner (the Lund University).
Focus in the program is placed on methods for calculating general electronic structures in both ground and excited states. MOLCAS contains codes for general and effective multiconfigurational SCF calculations at the Complete Active Space (CASSCF) level, but also employing more restricted MCSCF wave functions (RASSCF). It is also possible, at this level of theory, to optimize geometries for equilibrium and transition states using gradient techniques and to compute force fields and vibrational energies. MOLCAS also contains second order perturbation theory codes CASPT2 and RASPT2.
MOLCAS is an ab initio computational chemistry program, developed as a joint project by a number of international institutes. MOLCAS is developed by scientists...
Gabedit is a graphical user interface to GAMESS (US), Gaussian, MOLCAS, MOLPRO, MPQC, OpenMopac, PC GAMESS, ORCA and Q-Chem computational chemistry packages...
had betrayed its leaders ) and La Resistencia headed by Ramiro Pozos "El Molca" who switched alliances to form a brief alliance with Los Zetas (La Resistencia...
smaller factions, most notably La Resistencia, headed by Ramiro Pozos El Molca, and the Jalisco New Generation Cartel (CJNG), headed by Nemesio Oseguera...
State Mohamet Lawan College of Agriculture Agricultural Borno State https://molca.edu.ng/?page_id=66 Borno State Ramat Polytechnic Polytechnic Maiduguri State...
слушает хмельные Атамановы слова. A ona, potupją oči, Ne živa i ně měrtva, Molča slušajęt xmel'nyję Atamanovy slova. And she, lowering her eyes, Not alive...
into many quantum chemistry packages, including NWChem, MOLPRO, UTChem, MOLCAS, and TURBOMOLE. The GA library is also incorporated into sub-surface code...
Lenthe. GAMESS (US), has links to interface VB2000, and XMVB. MOLPRO and MOLCAS include code by David L. Cooper for generating Spin Coupled VB wave functions...
atomic orbital integrals and gradient routines from the Dalton as well as MOLCAS program suites. COLUMBUS is distributed open-source under the LGPL license...
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