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寒雨人生铁杆木虫 (知名作家)
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[交流]
GAMESS-US version 2013-05-01 has been realeased
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May 1, 2013: Several new electron correlation treatments are added: Correlation Energy Extrapolation by Intrinsic Scaling (CEEIS) for excited states, Multi-reference perturbation theory for Occupation Restricted Multiple Active Space (ORMAS) references, and the Clusters in Molecules (CIM) approach for large molecule coupled cluster energies. Diabatic potential surfaces can be obtained at the MCSCF and multi-reference perturbation levels. Solvent model changes include the use of EFP or PCM models with spin-flip TD-DFT, dispersion in the EFP2 method, and the use of PCM with semi-empirical MOPAC wavefunctions. Spin-restricted "constrained UHF" (CUHF) open shell SCF calculations are possible. The EFMO model (Effective Fragment Potential version of Fragment MO theory) contains many improvements, including dispersion, charge transfer, exchange repulsion, and charge penetration terms, and may be used for fragments connected by covalent bonds, with multilayer capability and frozen domains. The Fragment MO method has fully accurate gradients for RHF and UHF, gradients for PCM with MP2, and an energy analysis for EFP water solvent interactions. Gas phase energy calculations may use h & i Gaussian basis functions, and thus any member of the correlation consistent or polarization consistent basis sets. The C++ add-on program "libcchem" now permits evaluation of the closed shell MP2 and closed shell CCSD(T) energy on GPUs. From:http://www.msg.ameslab.gov/gamess/versions.html |
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