PcgRUN

  • strict warning: Non-static method view::load() should not be called statically in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/views.module on line 906.
  • strict warning: Declaration of views_handler_argument::init() should be compatible with views_handler::init(&$view, $options) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/handlers/views_handler_argument.inc on line 744.
  • strict warning: Declaration of views_plugin_row::options_validate() should be compatible with views_plugin::options_validate(&$form, &$form_state) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/plugins/views_plugin_row.inc on line 134.
  • strict warning: Declaration of views_plugin_row::options_submit() should be compatible with views_plugin::options_submit(&$form, &$form_state) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/plugins/views_plugin_row.inc on line 134.
最新版本: 
2009.3.9
评分: 
3

简介  
PC GAMESS的图形用户界面。原作者是Wayne P. Anderson,这是Ernst J. Schumacher的改进版。现已改名为luceat。

功能  
BUILD按钮可以打开外部分子编辑器,可以保存.pdb,.mol,.xyz或.mcm格式的文件。
GAMESS INPUT按钮设置运行PC GAMESS的输入参数,从选单中选择关键字。
RUN按钮开始PC GAMESS计算。
SAVE JOB按钮把计算结果保存到指定的目录中。
用指定的浏览器显示分子结果以及其它特性(MO,静电势......)。如果计算了Hessian,还可以模拟IRIR光谱。