NRLMOL

  • 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  
NRLMOL对分子和团簇进行密度泛函计算的程序。

功能  
Gaussian基组中电子的Kohn-Sham轨道(波函)展开
提供局域的和梯度修正密度泛函
Poisson方程分析解
自动生成高精度积分格(任意精度可调)
任意对称性
半局域赝势
可以生成势、密度、波函的网格
态节点的电子密度
通过使用NRLMOL和辅助程序SPECSYM预测IR和Raman振动光谱
友好的用户启动界面