| 查看: 1237 | 回复: 1 | ||
[求助]
如何用gaussian生成.log文件之后用gauss sum求差分态密度
|
| 初学者求助 我是要算差分态密度的 现在的问题是如何创建gauss sum输入文件？是guassian算什么生成的么？文件生成后如何操作 还有2D图 跪求哪位高手能给个具体点的步骤！ |
回复此楼» 猜你喜欢
材料与化工304求B区调剂
已经有7人回复
-
0703化学336分求调剂
已经有4人回复
-
[复试调剂]西南科技大学国防/材料导师推荐
已经有6人回复
-
化学工程321分求调剂
已经有12人回复
-
211本，11408一志愿中科院277分，曾在中科院自动化所实习
已经有4人回复
-
材料专硕326求调剂
已经有5人回复
-
东南大学364求调剂
已经有5人回复
-
国自科面上基金字体
已经有7人回复
-
药学383 求调剂
已经有4人回复
-
286求调剂
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★
迟小二儿: 金币+10, ★★★很有帮助 2013-04-15 08:49:29
迟小二儿: 金币+10, ★★★很有帮助 2013-04-15 08:49:29
|
The electron density difference map (EDDM) [Gaussian only] An EDDM is a representation of the changes in electron density that occur for a given electronic transition. It is calculated using the information on the single-excited configurations that contribute to each transition. The relative contribution is based on the square of the configuration's coefficient. Note that for some programs (e.g. Gaussian) these squares are not guaranteed to sum to 1.0 and so should not be regarded as scientifically accurate. However, they should be sufficient for the purposes of generating a diagram. After you have plotted the UV-Vis or circular dichroism spectrum, copy a checkpoint file (or formatted checkpoint file) into the gausssum2.2 directory. Then select "Electronic transitions" and choose the "Create EDDM script?" option. Click on the GaussSum logo to convolute the spectrum and generate gausssum2.2/eddm.bat (gausssum2.2/eddm.sh on Linux). Next you need to set the environment variable G03DIR to the directory containing the Gaussian binaries. To generate the EDDM, at a command prompt run "eddm.bat N", where N is the transition number (starting from 1 for the lowest energy transition). |
2楼2013-04-14 13:03:16
