QMForge

  • 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: 
2.1
评分: 
3

简介  
QMForge是从PyMOlyze发展而来,并从AOMix程序得到灵感。用于分析量子化学(DFT)计算的结果,支持Gaussian 98/03,ADF,GAMESS (US),GAMESS (UK),PC-GAMESS,Jaguar,和ORCA文件。可以进行以下分析:
Mulliken布居分析(MPA)
C-平方布居分析(SCPA)
重叠布居分析(OPA)
Mayer键级
电荷分解分析(CDA)
片段分析
MPA,CSPA和OPA需要用户定义的片段集,并打印这些片段对分子轨道的贡献。Mayer键级计算分子中每对原子之间的键级。CDA和片段分析需要三个或更多的计算(一个计算是整个分子,两个片段计算),并提供片段间的键相互作用信息。