From owner-chemistry@ccl.net Tue Jul 1 12:45:01 2008 From: "veronica ferraresi veroferraresi*_*gmail.com" To: CCL Subject: CCL:G: SCF is confused? Message-Id: <-37281-080701080503-355-DQ/h3OYyXBx1lH4ngpi8kQ.:.server.ccl.net> X-Original-From: "veronica ferraresi" Content-Type: multipart/alternative; boundary="----=_Part_961_10440278.1214910121332" Date: Tue, 1 Jul 2008 08:02:01 -0300 MIME-Version: 1.0 Sent to CCL by: "veronica ferraresi" [veroferraresi^^gmail.com] ------=_Part_961_10440278.1214910121332 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello, I couldn't solve that error with xqc or qc or adding cycles to the scf. I solved it requesting the second derivatives at every point (opt=calcall), but I was doing an optimization and you are doing single point calculations, you can try, it takes a while. Vero. 2008/6/30 McGaughey, Georgia B. georgia_mcgaughey*|*merck.com < owner-chemistry[#]ccl.net>: > > Sent to CCL by: "McGaughey, Georgia B." [georgia_mcgaughey{}merck.com] > Sarah, > > Have you tried any other key words? For calculating dimer interactions > using MP2/aug-cc-pvdz, I typically use the Counterpoise=2 keyword (in > Gaussian) along w/ SCF=(qc,tight,maxcycle=512). I too had "SCF is > confused" in my output on occasion prior to adding in the SCF syntax. > > -Georgia > > -----Original Message----- > > From: owner-chemistry_+_ccl.net [mailto:owner-chemistry_+_ccl.net > ] > Sent: Monday, June 30, 2008 8:39 AM > To: McGaughey, Georgia B. > Subject: CCL:G: SCF is confused? > > > Sent to CCL by: "Sarah R Whittleton" [SWhittleton|dal.ca] > Hi CCL, > > I am trying to run a BSSE single-point calculation (counterpoise) using > MP2 on an organotin compound. The tin atom is described using the > Stuttgart ECP and an augmented, triple-zeta basis set. After running > for 11 hours the calculation dies uncompleted and the output (copied > below) says that Density matrix is not changing but DIIS error and the > SCF is confused. I have run similar calculations with the same method > on different organotin compounds and this is the only one giving me > trouble. I want to keep the method (MP2) and basis set consistent > between compounds is there anything I can do to make resolve this > problem and allow the calculations to complete normally? I have also > included the first lines of the input file for this calculation. > > I thank you all in advance for any suggestions, > Sarah Whittleton > > ******************************** > Ph.D. Candidate > Department of Chemistry > Dalhousie University > Halifax, NS B3H 4J3 > > > THE END OF THE OUTPUT FILE: > The electronic state of the initial guess is 2-A. > of initial guess= 0.7500 > Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. > Requested convergence on MAX density matrix=1.00D-06. > Requested convergence on energy=1.00D-06. > No special actions if energy rises. > Restarting incremental Fock formation. > Density matrix is not changing but DIIS error= 1.23D-06 > CofLast=-1.58D-02. > The SCF is confused. > Error termination via Lnk1e in /usr/local/gaussian/g03/l502.exe at Tue > Jun 24 22:30:03 2008. > Job cpu time: 0 days 11 hours 8 minutes 18.9 seconds. > File lengths (MBytes): RWF= 65118 Int= 0 D2E= 0 Chk= 8 > Scr= 1 > > > THE INPUT FILE: > %mem=2GB > %nprocs=3 > %chk=MP2-test.chk > # MP2/GenECP Pseudo=Read counterpoise=2 maxdisk=200GBJob: > http://www.ccl.net/jobsNotice: This > e-mail message, together with any attachments, contains > information of Merck & Co., Inc. (One Merck Drive, Whitehouse Station, > New Jersey, USA 08889), and/or its affiliates (which may be known > outside the United States as Merck Frosst, Merck Sharp & Dohme or > MSD and in Japan, as Banyu - direct contact information for affiliates is > available at http://www.merck.com/contact/contacts.html) that may be > confidential, proprietary copyrighted and/or legally privileged. It is > intended solely for the use of the individual or entity named on this > message. If you are not the intended recipient, and have received this > message in error, please notify us immediately by reply e-mail and > then delete it from your system. > > > > - This is automatically added to each message by the mailing script -> > > ------=_Part_961_10440278.1214910121332 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello, I couldn't solve that error with xqc or qc or adding cycles to the scf. I solved it requesting the second derivatives at every point (opt=calcall), but I was doing an optimization and you are doing single point calculations, you can try, it takes a while.
Vero.

2008/6/30 McGaughey, Georgia B. georgia_mcgaughey*|*merck.com <owner-chemistry[#]ccl.net>:

Sent to CCL by: "McGaughey, Georgia B." [georgia_mcgaughey{}merck.com]
Sarah,

Have you tried any other key words?  For calculating dimer interactions
using MP2/aug-cc-pvdz, I typically use the Counterpoise=2 keyword (in
Gaussian) along w/ SCF=(qc,tight,maxcycle=512).  I too had "SCF is
confused" in my output on occasion prior to adding in the SCF syntax.

-Georgia

-----Original Message-----
> From: owner-chemistry_+_ccl.net [mailto:owner-chemistry_+_ccl.net]
Sent: Monday, June 30, 2008 8:39 AM
To: McGaughey, Georgia B.
Subject: CCL:G: SCF is confused?


Sent to CCL by: "Sarah R Whittleton" [SWhittleton|dal.ca]
Hi CCL,

I am trying to run a BSSE single-point calculation (counterpoise) using
MP2 on an organotin compound.  The tin atom is described using the
Stuttgart ECP and an augmented, triple-zeta basis set.  After running
for 11 hours the calculation dies uncompleted and the output (copied
below) says that Density matrix is not changing but DIIS error and the
SCF is confused.  I have run similar calculations with the same method
on different organotin compounds and this is the only one giving me
trouble.  I want to keep the method (MP2) and basis set consistent
between compounds  is there anything I can do to make resolve this
problem and allow the calculations to complete normally?  I have also
included the first lines of the input file for this calculation.

I thank you all in advance for any suggestions,
Sarah Whittleton

********************************
Ph.D. Candidate
Department of Chemistry
Dalhousie University
Halifax, NS  B3H 4J3


THE END OF THE OUTPUT FILE:
The electronic state of the initial guess is 2-A.
 <S**2> of initial guess= 0.7500
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Density matrix is not changing but DIIS error= 1.23D-06
CofLast=-1.58D-02.
 The SCF is confused.
 Error termination via Lnk1e in /usr/local/gaussian/g03/l502.exe at Tue
Jun 24 22:30:03 2008.
 Job cpu time:  0 days 11 hours  8 minutes 18.9 seconds.
 File lengths (MBytes):  RWF=  65118 Int=      0 D2E=      0 Chk=      8
Scr=      1


THE INPUT FILE:
%mem=2GB
%nprocs=3
%chk=MP2-test.chk
# MP2/GenECP Pseudo=Read counterpoise=2 maxdisk=200GB


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