【摘 要】
：
Molcas是由瑞典Lund大学量子化学系开发的大型量化计算程序包,尤其在高等级的量化计算,如CASSCF和CASPT2,有强大和独特的功能.当限制Molcas得到广泛使用的障碍是计算输入
【出 处】
：
第五届国际理论化学、分子模拟和生命科学研讨会
论文部分内容阅读
Molcas是由瑞典Lund大学量子化学系开发的大型量化计算程序包,尤其在高等级的量化计算,如CASSCF和CASPT2,有强大和独特的功能.当限制Molcas得到广泛使用的障碍是计算输入的繁杂.在成功将具独立知识产权的大型计算化学软件包SimuPac与Q-Chem结合推出Simu-Q的基础上,我们与瑞典Molcas小组通力合作,设计开发出了用于Molcas计算的图形界面程序MolGUI.MolGUI由‘分子结构构造器’, ‘计算作业控制器(MING)’和‘结果性质图形显示器’三部分组成,使得执行Molcas作业,由构建分子始,然后组织提交作业,最后显示分析结果混成一体,大大提高了计算效率,将人为可能发生的错误减至最小,为Molcas程序的使用推广提供了一个极为有效的工具.MoIGUI与Molcas7.6版一起,将于今秋向全球同步推出.
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