RGF

  • 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: 
3
评分: 
3

简介  
“跟踪约化梯度(RGF)”是一种研究势能面(PES)的方法,特别是用于搜索鞍点。RGF属于一种二阶导方法,这意味着它使用PES的Hessian,它的算法基于连续牛顿法,微分方程的形式为Branin方法。RGF跟踪路径的方法属于预测-矫正,具有以下特点:在每一点,梯度点有同样的方向,方向可以通过参数给出。
RGF方法已用于COLUMBUS,GAMESS-UK,MOPAC,TURBOMOLE等程序。
RGF已开发出三个版本,第二个版本可以作为独立的模块下载。