UQUANTCHEM

  • 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: 
3.2
评分: 
3

简介
Uppsala量子化学程序包用Fortran 90编写,用高斯基组求解原子和分子的非含时非相对论薛定谔方程。

功能
1. 限制和非限制Hartree-Fock
2. CISD
3. MP2
4. 扩散量子蒙特卡罗(DQMC)和变分量子蒙特卡罗(VMC)
5. DFT和TDDFT
6. 扩展的Lagrangian Born-Oppenheimer分子动力学(XL-BOMD)和快速第一性原理分子动力学(Fast-QMMD)
7. OPENMP和MPI并行