luceat

  • 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.
作者或出品公司: 
不详
最新版本: 
2010.7.29
评分: 
3

简介  
Firefly(PC GAMESS)的图形用户界面,PcgRUN的升级版。
 
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。
 INPUT按钮设置运行Firefly的输入参数,从选单中选择关键字。
 RUN按钮开始Firefly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。