A wide range of quantum chemical computations are possible using GAMESS, which alculates RHF, UHF, ROHF, GVB, or MCSCF self consistent field molecular wave functions using various density functional, ab-inito and semi-empirical methods and computes properties.
Keywords | SEAGrid Gamess Ab-initio Quantum Chemistry |
Quality Level | Production |
Audience | xsede.org |
Provided By | SEAGrid |
Supported By | SEAGrid Support |