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GAMESSPLUS


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OS: Linux

License: Registration





GAMESSPLUS is a module for the incorporation of charge models, generalized Born solvation models, electrostatic potential hessians for site-site representation of electrostatic embedding, combined QM/MM with the generalized hybrid orbital (GHO) boundary treatment at the ab initio HF level (GHO-AIHF) into the GAMESS code.


GAMESSPLUS adds the following capabilities to GAMESS:

Lwdin partial atomic charges for gas-phase and liquid-phase calculations
Redistributed Lwdin population analysis (RLPA) partial atomic charges for gas-phase and liquid-phase calculations
CM2, CM3, CM4, and CM4M Class IV charges for gas-phase and liquid-phase calculations
SM5.42, SM5.43, SM6, and SM8 solvation models
The SM8T model for predicting the variation of free energies of solvation as a function of temperature Combined quantum mechanics molecular mechanics (QM/MM) with the generalized hybrid orbital (GHO) boundary treatment
Electrostatically embedded quantum mechanical (EEQM) energy and its first and second derivatives with respect to coordinates and electrostatic potentials with a site-site representation of the QM/MM electrostatic interaction
NDDO-SRP method
The B3LYP hybrid density functional theory method using version III of the VWN correlation functional
The MPWX hybrid density functional theory method, where X is any percentage of Hartree-Fock exchange between 0 and 99.9

http://comp.chem.umn.edu/gamessplus/



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