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fineren

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[交流] 【求助】激发态过渡态优化出现 L1014.exe错误

CIS优化TS，# opt=(calcfc,ts,noeigen) freq cis/6-31+g(d,p) nosymm geom=connectivity 计算频率的时候出错

# opt=(calcfc,ts,noeigen) freq cis/6-31+g(d,p) nosymm geom=connectivit
y optcyc=200 iop(1/8=2)
优化结构就出错了，两个出错信息一样
Frozen orbitals handled with amplitudes over full window.
CISAX will form  69 AO SS matrices at one time.
66 vectors were produced by pass  0.
66 vectors were produced by pass  1.
66 vectors were produced by pass  2.
66 vectors were produced by pass  3.
66 vectors were produced by pass  4.
66 vectors were produced by pass  5.
60 vectors were produced by pass  6.
46 vectors were produced by pass  7.
16 vectors were produced by pass  8.
   1 vectors were produced by pass  9.
Inv2:  IOpt= 1 Iter= 1 AM= 6.12D-15 Conv= 1.00D-12.
Inverted reduced A of dimension  519 with in-core refinement.
Max Tx.T =    0.000012995247 for Degree = 17
Tx not orthogonal to T.
Error termination via Lnk1e in /home/gauss//g03/l1014.exe

L1014.exe错误大多是CIS出现的问题，但网上找不到解决办法。我的情况跟Gaussian公司的这个回信的几乎一样，You can add the displacement
vector from the symmetry FREQ calculation for one of the other imaginary modes
to generate a lower symmetry structure which should be a good starting point for
an optimization to the real TS. 不知道该怎么操作
http://www.ccl.net/cgi-bin/ccl/message-new?2005+08+05+006

[ Last edited by fineren on 2010-3-29 at 11:39 ]

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fineren

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引用回帖:

Originally posted by jiewei at 2010-03-30 18:09:15:
geom=connectivity 建议去掉,另外CIS在g03中本来就不是一个很好的做激发态的方法,所以你用那么高的基组确实很容易出错.可以考虑减小基组.
你在CIS的二阶导数出错时,我估计就是因为基组过大造成的.

我在优化激发态的时候是没有问题的，但TS就出错了。这个基组不算大吧，以前对另一个分子优化可以成功。现在的分子母体是萘，我担心出错的原因是分子处于平面结构，但是萘环应该不会弯曲吧？