MoCalc2012

  • 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: 
4.0
评分: 
3

简介
MOPAC,GAMESS(US),Firefly,和ORCA程序的通行用户界面。

功能
1. 用你习惯的分子编辑器(如Avogadro,或者ACD的ChemSketch)产生输入
2,用Chembasic脚本平滑ChemSketch的积分
3. 接受 2D、3D、SMILES/InChi结构和晶体数据作为输入
4. 大量的文件过滤选项,支持多重结构文件
5. 基于优化和构象搜索的分子力学
6. 批处理
7. 用Jmol显示结果(结构,轨道,动画,振动)
8. 图形显示能级图,SCF/结构收敛图,DOS,(非谐)IR,UV/VIS/CD,拉曼,1H-和13C-NMR谱图
9. 振动频率换算,通过基组有关的参数把NMR屏蔽张量转化为基于TMS的化学位移
10.与实验谱进行比较