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[½»Á÷] ¡¾ÇóÖú¡¿¼¤·¢Ì¬¹ý¶É̬ÓÅ»¯³öÏÖ L1014.exe´íÎó

CISÓÅ»¯TS£¬# opt=(calcfc,ts,noeigen) freq cis/6-31+g(d,p) nosymm geom=connectivity ¼ÆËãÆµÂʵÄʱºò³ö´í

# opt=(calcfc,ts,noeigen) freq cis/6-31+g(d,p) nosymm geom=connectivit
y optcyc=200 iop(1/8=2)
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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´íÎó´ó¶àÊÇCIS³öÏÖµÄÎÊÌ⣬µ«ÍøÉÏÕÒ²»µ½½â¾ö°ì·¨¡£ÎÒµÄÇé¿ö¸úGaussian¹«Ë¾µÄÕâ¸ö»ØÐŵļ¸ºõÒ»Ñù£¬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. ²»ÖªµÀ¸ÃÔõô²Ù×÷
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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Originally posted by jiewei at 2010-03-30 18:09:15:
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ÒýÓûØÌû:
Originally posted by fineren at 2010-03-30 20:06:08:


ÎÒÔÚÓÅ»¯¼¤·¢Ì¬µÄʱºòÊÇûÓÐÎÊÌâµÄ£¬µ«TS¾Í³ö´íÁË¡£Õâ¸ö»ù×é²»Ëã´ó°É£¬ÒÔǰ¶ÔÁíÒ»¸ö·Ö×ÓÓÅ»¯¿ÉÒԳɹ¦¡£ÏÖÔڵķÖ×ÓĸÌåÊÇÝÁ£¬ÎÒµ£Ðijö´íµÄÔ­ÒòÊÇ·Ö×Ó´¦ÓÚÆ½Ãæ½á¹¹£¬µ«ÊÇÝÁ»·Ó¦¸Ã²»»áÍäÇú°É£¿

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