From owner-chemistry@ccl.net Sat Jul 26 04:02:00 2008
From: "Ol Ga eurisco1*_*pochta.ru" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL:G: a question about solvent computation
Message-Id: <-37424-080726035856-13303-p9NN+L2qKbdgJjyeysvGiw^_^server.ccl.net>
X-Original-From: "Ol  Ga" <eurisco1]~[pochta.ru>
Date: Sat, 26 Jul 2008 03:58:52 -0400


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

You need to write also %SCR and #maxdisk= as much as possible

Sincerely,

Ol Ga





----- Original Message ----- 
> From:  lsveracool- -gmail.com 
Subject: CCL:G: a question about solvent computation
But there is a new error after I wrote head section as below:
Error termination in NtrErr:
 NtrErr Called from FileIO.
I 've tried writing %rwf, but it still ends with the same error information.

But there is a new error after I wrote head section as below:
Error termination in NtrErr:
 NtrErr Called from FileIO.
I 've tried writing %rwf, but it still ends with the same error information.

thank you for your help!

 
2008/7/25 Ol Ga eurisco1%x%pochta.ru <owner-chemistry%ccl.net>:


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!