MOPAC 5.09mn

  • 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: 
不详
评分: 
3

简介  
MOPAC 5.09mn基于MOPAC 5.0,但是做了扩充:(i)更方便,(ii)包含了其它功能,(iii)适合于连接到分子动力学程序,如POLYRATE。

功能  
除了标准的MOPAC 5所具有的功能以外,还包括:
1. 半经验方法PM3(和MOPAC 6中的相同)。
2. 可以灵活地修改参数(特别是反应参数)。
3. CM2A和CM2P的第五类电荷。
4. 几何优化的本征矢跟随(EF)算法,用于平衡结构和鞍点的计算。
5. 改善的组态相互作用选项。