Akira

  • 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: 
3.4.0
评分: 
3

简介  
用于计算预先选择的分子振动(简正模式和波数)。预先选择的分子振动可以在谐振近似下获得,振动频率用直角核坐标下的总能量解析梯度的数值差分确定。
AKIRA需要先进行DALTON,TURBOMOLE,ADF,或GAUSSIAN的单点计算,AKIRA扫描输出文件提取有用的数据。
AKIRA可以在节点上自动开始DALTON,TURBOMOLE,ADF,或GAUSSIAN的单点计算任务。