DIESEL

  • 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: 
不详
评分: 
3

DIESEL-MR-CI要比一般的MR-CISD方法快将近200倍,可以用来研究更大的体系。参见:M. Hanrath and B. Engels, Chem. Phys., 225 (1997) 197-202.

功能:
可定义激发级别的MR-CI,MR-ACPF和MR-AQCC。
新增:MOLCAS和TURBOMOLE的积分接口;MR-MP2方法,可用于100个电子以上具有强近简并影响的体系。