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【求助】激发态过渡态优化出现 L1014.exe错误
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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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