OLCAO

  • 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, $options) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/handlers/views_handler_argument.inc on line 744.
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  • strict warning: Declaration of views_plugin_row::options_submit() should be compatible with views_plugin::options_submit(&$form, &$form_state) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/plugins/views_plugin_row.inc on line 134.
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正交化原子轨道线性组合程序包。程序基于DFT,使用原子轨道的高斯函数展开作为基组。程序经过三十多年的开发,可以快速准确地计算凝聚态和生物体系的电子结构,光学性质,等。

参见:复杂材料的电子结构方法:原子轨道正交化线性组合,Wai-Yim Ching & Paul Rulis [著];武晓君,李震宇[译],中国科学技术大学出版社,2015。 

OLCAO的python工具程序库:https://github.com/NDari/olcaoPy