【作者】 于建国；

【Author】 Jianguo Yu (College of Chemistry,Beijing Normal University,Beijing 100875,CHINA

【机构】 北京师范大学化学学院；

【摘要】 由于计算机科学和软硬件技术的飞速发展,计算化学已发展成了化学中的一个重要分支学科,而发展新的计算方法和开发大型计算化学程序成了衡量一个国家和地区计算化学水平的一个重要指标。经两年多的努力,我们组织队伍,自主开发,并具知识产权的计算化学软件包SimuPac的设计开发已具雏形。更多还原

【Abstract】 The computational chemical software package,SimuPac,was developed and reported here.It consists of 5 modules,and integrated by a GUI,called SimuGUI.The modules in SimuPac are:Project Manager,Molecular Builder,Job Generator,Property Viewer and SimuCal,respectively.The last module, SimuCal contains several sub-modules,with different functionality and algorithms in computational chemistry. The SimuPac is crossing platforms,using project managing concept first time in this kind of software,and has abilities interfacing many brand-name commercial software of computational chemistry worldwide,which makes it distinctive and promises a bright future..更多还原