Merlin/MCL

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最新版本: 
3.1.1
评分: 
3

简介  
Merlin集成环境用于求解具有箱束缚的非线性优化问题。其中的MERGAM接口把优化扩展到量子化学领域,可以调用GAMESS-US进行复杂的优化。例如,可以在结构优化中用CP方法包含基组重叠误差(BSSE),进行解析梯度计算。参见Computer Physics Communications 175 (2006) 359–371。CPC的正式用户可以免费下载MERGAM:
http://cpc.cs.qub.ac.uk/summaries/ADYB_v1_0