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1楼2014-03-17 15:36:53

forever1706

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感谢参与，应助指数 +1
ming142007: 金币+5, ★有帮助, Thanks for your answer, hope you continue to solve my problem 2014-03-17 22:22:09

Only CIF file is not enough. But you can calculate the IR after the geometry is optimized by DFT calculation with Gauss, Turbomole, *****.

2楼2014-03-17 18:16:41

ming142007

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2楼: Originally posted by forever1706 at 2014-03-17 18:16:41
Only CIF file is not enough. But you can calculate the IR after the geometry is optimized by DFT calculation with Gauss, Turbomole, *****.

I have all crystal data of a coordination polymer, how should I do. By the way, how to use the software(s) to mimic IR spectrum?

3楼2014-03-17 22:19:49

forever1706

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ming142007: 金币+5, ★有帮助 2014-03-18 10:25:55

I am using Turbomole now and I have no experience with Gauss, which is more popular than Turbomole.
By the way, I have no installation file for any of them.

Perhaps, if your structure is not very big, I can help with optimization and calculation of the IR.

4楼2014-03-18 00:54:44

ming142007

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4楼: Originally posted by forever1706 at 2014-03-18 00:54:44
I am using Turbomole now and I have no experience with Gauss, which is more popular than Turbomole.
By the way, I have no installation file for any of them.

Perhaps, if your structure is not ver ...

Thanks for your information, but I have 32 coordination polymers need to mimic. So I prefer to study how to use the software, is it take much time to mimic?

5楼2014-03-18 10:25:47

forever1706

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ming142007: 金币+10, ★有帮助, Thanks 2014-03-19 09:58:09

Oh, yes, you should learn to do it yourself now. The easy way is to search related information on 量子化学. You can find some thing useful there or ask your friends to help to get access to the platform which is common used in China. I do not know how it works. Here we submit the jobs to a server of CPU cluster, which is more powerful than a personal PC. I believe China also has a platform like this. The problem is how to get the account. You have to pay for that. For turbomole, a company is selling it, http://www.tech-box.com.cn/turbomole.html. Or maybe you can find a cracked installation file of Gauss.

6楼2014-03-18 18:42:29