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forever1706
½û³æ (ÖªÃû×÷¼Ò)
- Ó¦Öú: 153 (¸ßÖÐÉú)
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- ÔÚÏß: 1066.6Сʱ
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- ×¢²á: 2008-09-06
- ÐÔ±ð: GG
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ming142007: ½ð±Ò+5, ¡ïÓаïÖú, Thanks for your answer, hope you continue to solve my problem 2014-03-17 22:22:09
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ming142007: ½ð±Ò+5, ¡ïÓаïÖú, 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, *****. |
2Â¥2014-03-17 18:16:41
ming142007
Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)
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- CMEI: 1
- Ó¦Öú: 84 (³õÖÐÉú)
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- ºì»¨: 22
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- Ìû×Ó: 3021
- ÔÚÏß: 1385.3Сʱ
- ³æºÅ: 1005492
- ×¢²á: 2010-04-25
- רҵ: ²ÄÁÏÎïÀí»¯Ñ§
3Â¥2014-03-17 22:19:49
forever1706
½û³æ (ÖªÃû×÷¼Ò)
- Ó¦Öú: 153 (¸ßÖÐÉú)
- ¹ó±ö: 0.17
- ½ð±Ò: 12411
- É¢½ð: 2934
- ºì»¨: 49
- Ìû×Ó: 7486
- ÔÚÏß: 1066.6Сʱ
- ³æºÅ: 593939
- ×¢²á: 2008-09-06
- ÐÔ±ð: GG
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ming142007: ½ð±Ò+5, ¡ïÓаïÖú 2014-03-18 10:25:55
ming142007: ½ð±Ò+5, ¡ïÓаïÖú 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. |
4Â¥2014-03-18 00:54:44
ming142007
Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)
»¯Ñ§°Ù¿Æ
- CMEI: 1
- Ó¦Öú: 84 (³õÖÐÉú)
- ¹ó±ö: 0.424
- ½ð±Ò: 6781.9
- É¢½ð: 3005
- ºì»¨: 22
- ɳ·¢: 2
- Ìû×Ó: 3021
- ÔÚÏß: 1385.3Сʱ
- ³æºÅ: 1005492
- ×¢²á: 2010-04-25
- רҵ: ²ÄÁÏÎïÀí»¯Ñ§
5Â¥2014-03-18 10:25:47
forever1706
½û³æ (ÖªÃû×÷¼Ò)
- Ó¦Öú: 153 (¸ßÖÐÉú)
- ¹ó±ö: 0.17
- ½ð±Ò: 12411
- É¢½ð: 2934
- ºì»¨: 49
- Ìû×Ó: 7486
- ÔÚÏß: 1066.6Сʱ
- ³æºÅ: 593939
- ×¢²á: 2008-09-06
- ÐÔ±ð: GG
- רҵ: ÎïÀí»¯Ñ§
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ming142007: ½ð±Ò+10, ¡ïÓаïÖú, Thanks 2014-03-19 09:58:09
ming142007: ½ð±Ò+10, ¡ïÓаïÖú, 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 Á¿×Ó»¯Ñ§. 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. |
6Â¥2014-03-18 18:42:29














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