CCL: Question on Oniom calculation with gaussian 03
- From: cercis morera <morera2004**yahoo.com>
- Subject: CCL: Question on Oniom calculation with gaussian 03
- Date: Mon, 2 Oct 2006 03:41:28 -0700 (PDT)
Hello everybody, I´m doing an Oniom calculation with 3 layers, and I
get the following message
ALL CONVERGERS ARE NOW FORCED ON
SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET
previous message is present in the output after every cycle of 3-point
and finally it shows the following error
in Pulay, LFock= 5 NFock1= 7 EMat(L,L)= 5.85D-15
Error termination via Lnk1e
in h:\program files\l402.exe at Sun Oct 1 18:37:38 2006.
Job cpu time:
0 days 7 hours 7 minutes 24.0 seconds.
(MBytes): RWF= 50
Int= 0 D2E= 0
Chk= 30 Scr=
here is the keywords I used
# ONIOM (B3lyp/6-31g:AM1:UFF) opt test
Somebody have already meet this kind of problems????
Thank you in
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