Developement of User-Friendly System of Theoretical Calculations for Organic Experimentalists

我们一直在为有机实验学家开发一套通用的理论计算系统。我们采用量子化学程序代码GAMESS（通用原子和分子电子结构系统）和三维图形代码MOLMOLIS（大金工业公司）来构建该系统。我们自己开发了这些代码之间的接口例程。通过使用该系统，理论上可以计算稳定分子的基态，以及自由基中间体和电子激发化学物质的基态，而无需学习计算机系统和UNIX命令。到目前为止，我们成功地构建了第一个版本的接口例程，并使用这些例程安装了MOLMOLIS和GAMESS。利用MOLMOLIS图形窗口和鼠标进行理论计算的过程如下：模拟分子结构。2.将分子结构转换为GAMESS输入数据。3.理论计算方法的选择及其目的：MCSCF和CI方法，以及RHF，UHF，ROHF，GVB和MP2，都可以使用。大多数常用基集和有效核心势（ECP）基集都可以选择。总能量，能量最小几何，过渡状态几何，正常模式（振动频率分析），可以得到。还准备了默认输入文件和样例输入文件。4.只需按下一个按钮，就可以提交一份理论计算工作。分子数据和选项自动发送到GAMESS.5。当GAMESS任务完成后，MOLMOLIS接收到一个来自GAMESS的信号。读取利用GAMESS获得的分子（优化）结构及其分子轨道。一次可以画一个以上的轨道。7.选择图形选项，以便更好地说明图片。由于MOLMOLIS在理论计算方法的选择上还存在一些困难，我们将继续对该系统进行开发。

We have been developing a general system of theoretical calculations for organic experimentalists. We employed the quantum chemistry program code GAMESS (General atomic and molecular electronic structure system) and three-dimensional graphic code MOLMOLIS (Daikin Industrial Co.) in order to construct this system. Interface routines have been developed by ourselves between these codes. By using this system, one can theoretically calculate ground states of stable molecules as well as those of radical intermediates and electronically excited chemical species without learning computer systems and UNIX commands.So far, we succeeded in constructing the first version of the interface routines and installing MOLMOLIS and GAMESS with these routines. The processes of theoretical calculations are using a graphic window of MOLMOLIS and a mouse are the followings : 1.Modeling a molecular structure. 2.Transforming the molecular structure into GAMESS input data. 3.Selecting methods of theoretical calculation and its purpose : MCSCF and CI methods, as well as RHF,UHF,ROHF,GVB,and MP2, can be used.Most of common basis sets and effective core potential (ECP) basis sets can be selected. Total energy, energy minimum geometry, transition-state geometry, normal modes (vibrational frequency analysis), can be obtained. The default and sample input files are also prepared. 4.Submitting a job of theoretical calculation only by pushing a button. The molecular data and the options are automatically sent to GAMESS.5.When the GAMESS job is finished, MOLMOLIS receives a signal from GAMESS.6.Reading a molecular (optimized) structure and its molecular orbitals obtained using GAMESS.More than one orbital can be drawn at a time. 7.Selecting graphic options in order to illustrate a better picture. Since there are still some difficulties in selecting methods of theoretical calculation by using MOLMOLIS,we will continue developing this system.