From owner-chemistry@ccl.net Tue Jul 1 03:11:00 2008 From: "VITORGE Pierre 094605 Pierre.VITORGE++cea.fr" To: CCL Subject: CCL:G: SCF is confused? Message-Id: <-37280-080701030908-30889-mduzJia++5+qMkC38qcFqA(-)server.ccl.net> X-Original-From: "VITORGE Pierre 094605" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 1 Jul 2008 09:08:53 +0200 MIME-Version: 1.0 Sent to CCL by: "VITORGE Pierre 094605" [Pierre.VITORGE!^!cea.fr] Try a single point HF calculation, then your MP2 calculation with = Keyword guess=3Dread. If it does not work, you can try other = intermediary single point calculations with smaller basis set and poor = convergence in SCF options.=20 Pierre Vitorge =20 http://www.vitorge.name =20 -----Message d'origine----- De=A0: owner-chemistry]~[ccl.net [mailto:owner-chemistry]~[ccl.net]=20 Envoy=E9=A0: lundi 30 juin 2008 14:39 =C0=A0: VITORGE Pierre Objet=A0: 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 =09 ******************************** 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=3D 0.7500 Requested convergence on RMS density matrix=3D1.00D-08 within 128 = cycles. Requested convergence on MAX density matrix=3D1.00D-06. Requested convergence on energy=3D1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. Density matrix is not changing but DIIS error=3D 1.23D-06 = CofLast=3D-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=3D 65118 Int=3D 0 D2E=3D 0 = Chk=3D 8 Scr=3D 1 THE INPUT FILE: %mem=3D2GB %nprocs=3D3 %chk=3DMP2-test.chk # MP2/GenECP Pseudo=3DRead counterpoise=3D2 maxdisk=3D200GB -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)http://www.ccl.net/spammers.txt