SpecDis

  • 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: 
1.61
评分: 
3

简介
SpecDis用于处理量子化学CD或UV计算结果和光谱。支持的量子化学软件包有ORCA,Gaussian 03/09,Turbomole(escf,ricc2),和Grimme的DFT/MRCI。此外,还初步支持ADF计算。

功能
1. 理论和实验的CD或UV光谱进行比较
2. 产生高斯或洛伦兹曲线
3. 提供对映体CD谱
4. 紫外可见谱做位移
5. 光谱算术求和,或玻尔兹曼加权求和
6. 确定相似因子
7. 用gnuplot见即所得方式绘制光谱
8. 输出光谱曲线xy数据文件,用Excel或Origin一类的其它软件做后期处理
9. 绘制HPLC的UV和CD痕迹
10.从输出文件自动提取生成热和光谱数据
11.用Gaussian 03/09初步操作ORD计算
12.ORD值的玻尔兹曼加权
13.UV和CD谱的相似因子