SMXGAUSS

  • 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: 
3.4.2
评分: 
3

简介  
SMXGAUSS用FORTRAN 77和PERL编写,执行液相量子力学自恰反应场计算,使用的溶剂模型有SM5.42,SM5.43,SM6,和SM6T。支持的计算类型有:单点能,最低点或过渡态的优化,以及Hessian计算。
SMXGAUSS有两种运行模式。在第一种模式中,所有的计算使用内部代码执行Hartree-Fock (HF),DFT/混合DFT,广义Born,解析表面面积计算,结构优化,和Hessian计算。这种工作模式不需要其它的电子结构软件。第二种工作模式调用GAUSSIAN 03执行液相计算。