ABCRATE

  • 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: 
10.0
评分: 
3

简介  
用广义过渡态理论(GTST)计算原子-双原子分子通过线性反应路径进行反应的程序。程序需要用户提供内坐标,返回该几何结构的势能和梯度。所有的振动能级都是量子化的,非谐性可以有几种选项,包括用于拉伸的Morse和Wentzel-Kramers-Brillouin (WKB)非谐性,用于曲率的四级和离心谐振子非谐性。传播因子可以解决势垒贯穿,并可包含非经典反射。传播因子可用的方法有:半经典绝热基态能量最小路径方法(MEPSAG,也称作ZCT),半经典绝热基态离心小曲率方法(CD-SCSAG,也称作SCT),基态大曲率方法-第三版(LCG3,也称作LCT),基态最小反应方法(LAG,也称作LAT),以及微正则优化多维势垒贯穿方法(muOMT)。通过平衡还能确定逆反应率。