| 查看: 660 | 回复: 0 | |||
寒雨人生铁杆木虫 (知名作家)
|
[交流]
GAMESS-US version 2013-05-01 has been realeased
|
|
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 |
回复此楼» 猜你喜欢
七嗪类物质合成求助
已经有0人回复
-
伦敦大学学院Benjamin Moss博士招收人工智能、原位光谱、催化相关26年博士生
已经有11人回复
-
物理化学论文润色/翻译怎么收费?
已经有230人回复
-
分子动力学模拟合作需求
已经有4人回复
-
中国科学院成都山地灾害与环境研究所2026年特别研究助理（博士后）招聘启事
已经有0人回复
-
湖北文理学院材料与化工专硕还有调剂名额，欢迎大家推荐考生！
已经有1人回复
-
湖南大学刘巧玲课题组2026年博士研究生招生信息
已经有28人回复
-
南方科技大学表面催化反应动力学研究课题组招收2026届博士生
已经有1人回复
-
北京邮电大学物理学院老师招收博士生
已经有2人回复
-
Comsol 6.0 桶内肥料产热产湿过程模拟求助
已经有1人回复