EMBED

  • 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: 
2001
评分: 
3

从头LCAO-HF程序,目前是2001版。程序使用微扰簇(PC)方法,用于研究晶体的局部缺陷。程序先把整个缺陷体系分成包含缺陷的分子簇,以及锯齿状晶体的外部区域。接下来计算锯齿状晶体内分子簇的波函。为了在产生缺陷体系的密度矩阵时可以使波函在锯齿状晶体内传播,还必须修正分子簇的解(可以选择用MPn或者DFT)。

在进行EMBED计算之前,必须有非微扰主晶的HF解。这需要通过CRYSTAL计算得到。