BAGEL

  • 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: 
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最新版本: 
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评分: 
4

 简介
C++编写的多参考电子关联理论程序包。

功能
1. BAGEL使用密度拟合执行以下方法的能量和解析梯度:HF,MP2,(SA-)CASSCF,ASD-CASSCF,NEVPT2,CASPT2,MRCI,DFT (LDA,GGA,杂化GGA),Dirac-Fock,Dirac-CASSCF。
2. 积分程序(ERI,梯度,各种单电子积分,F12/Yukawa)。
3. 用离域内坐标或直角坐标进行结构优化。
4. OpenMP多线程和MPI2并行。