CRUNCH

  • 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.
作者或出品公司: 
不详
最新版本: 
2013.Nov
评分: 
3

简介  
CRUNCH可以对分子体系执行从头价键计算,以及RHF,ROHF,MCSCF和MOCI处理。从2.04版本开始,全部用C语言重写。

功能  
用RHF,ROHF,UHF(+MP2),MCSCF,正交CI和MCVB方法进行结构和能量计算。
在RHF,ROHF,UHF,MCSCF,VB之后进行偶极矩和四级矩计算。