MELDF

  • 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  
一个古老的MRCI程序,近年作了很多发展。

功能  
限制性和非限制性DFT
限制性和非限制性Hartree-Fock
MCSCF
CIS, CISD, CISDTQ
MR-MP2,MR-CISD, 以及MR-CISD的变体MR-QDVPT和MR-CEPA0
Full CI
SCF/CI波函计算的特性
ECP
跃迁矩
自旋和电荷布居分析
单电子自旋-轨道