EHT

  • 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: 
1.0
评分: 
0

FORTRAN 77程序,用扩展Hueckel理论计算体系的能量,能量的一阶解析导数,以及Mulliken原子电荷。计算包含特征方程中的重叠积分,哈密顿矩阵的求 解使用Wolfsberg-Helmholz近似。计算不包含核排斥项。使用的基函数为Slater型轨道(STO)。程序中对d子壳层用收缩的双 zeta STO基描述,而s和p子壳层用单zeta STO基描述。重叠积分用Jones和Weatherford的方法求解。计算对元素进行参数化处理,包含的元素有:H-Cs (不包含稀有元素)以及La-Sm。