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[ Last edited by yjcmwgk on 2009-6-24 at 11:03 ]
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yuhuobuku(½ð±Ò+3,VIP+0):лл½»Á÷ 6-24 21:45
1. smaller basis set <= 6-31G for as many atoms as possible
2. select a functional: IF the system is highly conjugated (either C60 ball or the plan is conjugated), DO NOT choose b3lyp. try bhandhlyp or a mthod with higher HF exchange percentage. If you choose b3lyp for system with large part of conjugation/aromaticity, the price you pay is a very big basis set.
3. the most efficient way may be semi-empirical method such as PM6/ZINDO if the method contain all the transition metal you need. http://muchong.com/bbs/viewthread.php?tid=1324165&fpage=1

[ Last edited by c111999 on 2009-6-25 at 02:45 ]
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yuhuobuku(½ð±Ò+2,VIP+0):лл½»Á÷ 6-24 18:20
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Originally posted by szmeng at 2009-6-24 11:54:
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