QCMaquis

  • 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: 
3

 简介

量子化学密度矩阵重整群(DMRG)程序。既可以独立运行,也可以在Molcas下执行。

功能

QCMaquis作为独立程序:
1. 用DMRG算法优化自旋匹配SU(2) MPS波函
2. 非相对论和标量相对论量子化学哈密顿
3. 计算激发态
4. Python工具集用于分析MPS波函及其量子纠缠

Molcas中的QCMaquis:
1. DMRG-CI和DMRG-SCF计算,并可加上反应场(如PCM)
2. 特定态和态平均DMRG-SCF
3. 特定态DMRG-SCF的解析梯度