From owner-chemistry&$at$&ccl.net Thu Jul 24 15:01:00 2008
From: "Ol Ga eurisco1%x%pochta.ru" <owner-chemistry_._server.ccl.net>
To: CCL
Subject: CCL:G: a question about solvent computation
Message-Id: <-37411-080724145650-6765-i/kYX1HdDDEHy/gHqWB0Fw_._server.ccl.net>
X-Original-From: "Ol  Ga" <eurisco1#,#pochta.ru>
Date: Thu, 24 Jul 2008 14:56:46 -0400


Sent to CCL by: "Ol  Ga" [eurisco1],[pochta.ru]
Dear Isveracool,

your job running was aborted during a SCF- procedure and there is severe spin contamination.
So, I think that the correct route section should be 

#p uhf/6-311++g** scf=(vshift=100,xqc,tight,maxcycle=512) 
# scrf(pcm,read,solvent=water)


Sincerely,
Ol Ga


ps. if you get an error in SCF-procedure try to use DAMP and NDamp keywords in an appropriate way or change the basis set.



----- Original Message ----- 
> From:  lsveracool^^gmail.com 
To: Ga, Ol  
Sent: Wednesday, July 23, 2008 6:25 PM
Subject: CCL:G: a question about solvent computation


the head file is :
#p hf/6-311++g** scf=tight scrf(pcm,read,solvent=water)

the error termination is :
Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8506,   after     0.7572
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /home/user/ustcguo/g03/l502.exe at Wed Jul 23 22:02:34 2008.
 Job cpu time:  0 days  0 hours 31 minutes 45.5 seconds.
 File lengths (MBytes):  RWF=     82 Int=      0 D2E=      0 Chk=      2 Scr=      1

DeltaG (solv)                            (kcal/mol) =     -64.82
the result comes out, but I wonder whether it is correct. because I 've calculated a file which gave two different DeltaGs on two mechines.

thanks for the help!