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yongleli

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4Â¥: Originally posted by dreamyeye at 2014-10-03 16:18:45
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7Â¥: Originally posted by yongleli at 2014-10-05 13:57:50
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yongleli

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8Â¥: Originally posted by agent99 at 2014-10-06 10:09:42
Äã˵µÄû´í£¬ÆäʵÎÒÃÇ×éÒ²×öÕâЩ¡£¹Ø¼üÊÇ£¬ÕâÑùµÄ·½·¨¶Ôµ°°×ÖÊ/ºËËáÕâÑùµÄÌåϵÃèÊöµÄ¾«È·ÐÔδ±Ø¸ßÓÚÏñamberÕâÑùרÃÅΪÉúÎï´ó·Ö×ÓÓÅ»¯µÄ·Ö×ÓÁ¦³¡£¬ºÎ¿öËÙ¶È»¹ÂýºÜ¶à¡£Èç¹ûûÓл¯Ñ§·´Ó¦»òÕßÉæ¼°µ½¼«»¯ÂÊÖ®ÀàµÄ¼ÆËãµÄ ...

Sure you said it.
While at last, the quantum is the king. And one always wanna apply QM method to larger and more complicated systems.

The segmentation method can be used in:

NMR signals
H-bond network problems
IR signals
etc.

Good luck.
9Â¥2014-10-07 06:19:44
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agent99

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9Â¥: Originally posted by yongleli at 2014-10-06 17:19:44
Sure you said it.
While at last, the quantum is the king. And one always wanna apply QM method to larger and more complicated systems.

The segmentation method can be used in:

NMR signals
H-b ...

That's so true. This's also the ultimate goal of many theoretical chemists, I believe. Actually, these methods have been developed for a long time. For example, Jiali Gao's X-Pol and Weitao Yang's divide-and-conquer methods were developed in the 1990s. Since you mentioned John Zhang, I know that John Zhang has done some work on NMR chemical shifts using fragmentation methods and I really admire his work. However, there're still far less people who are actually applying these sort of methods to solve real chemical problems than those who are still developing these methods. That might indicate that these methods haven't reached a very good balance between accuracy and efficiency, in my opinion.

BTW, there's a recent special issue in Acc. Chem. Res. talking about large-scale QM methodologies, which is very interesting for us to read. I guess you're already aware of it.

Cheers!
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