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[求助]
如何用gaussian生成.log文件之后用gauss sum求差分态密度
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| 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！ |
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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
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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