From owner-chemistry@ccl.net Sun Dec 26 10:44:01 2010 From: "Mehdi Esrafili m_esrafili||yahoo.com" To: CCL Subject: CCL: convergence problem with g09 calculation Message-Id: <-43457-101226104154-19312-oB4yzvFc5Ol9mqB+ItLEVA^^server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="0-2075756402-1293378106=:85377" Date: Sun, 26 Dec 2010 07:41:46 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili:-:yahoo.com] --0-2075756402-1293378106=:85377 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Zhanyong: Use=A0SCF=3DXQC or SCF=3DQC option. Cheers Mehdi =A0 ---------------------------------------------------------------------------= ---------------------------------------------------=A0=A0 `The man who makes no mistakes does not usually make anything.' =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900) ---------------------------------------------------------------------------= ---------------------------------------------------=20 Mehdi D. Esrafili Assistant Professor of Physical Chemistry=A0 Current address:=A0Department of Chemistry,=20 Faculty of Basic Sciences,University of Margheh, Iran.=20 E-mail 1: m_esrafili],[yahoo.com=20 E-mail 2: esrafili],[maragheh.ac.ir ---------------------------------------------------------------------------= ---------------------------------------------------=20 --- On Sat, 12/25/10, Zhanyong Li lizy2020 . gmail.com wrote: > From: Zhanyong Li lizy2020 . gmail.com Subject: CCL: convergence problem with g09 calculation To: "Esrafili, Mehdi D " Date: Saturday, December 25, 2010, 6:27 PM Sent to CCL by: "Zhanyong=A0 Li" [lizy2020-#-gmail.com] Hi, everyone, Merry Christmas!!! I am doing some calculation on some metal complexes, using GENECP for the m= etal, and 6-31g(d') on C N F. The calculaton is still going, but the E(B3LY= P) is oscillating a lot recently, so it won't reach the convergence. I have done one similar calculation before, it has the same problem. But af= ter I shorten the stepsize to the minimum (iop(1/8=3D1)), it solve the prob= lem, but this time it can not solve this problem just by doing that. Since I want to compare the two calculations, I do not want to change into = the ultrafine grid.=20 Whatelse can I do? Thanks!!!! Best regards -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-2075756402-1293378106=:85377 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Zhanyong:
Use SCF=3DXQC or SCF=3DQC option.
Cheers
Mehdi

 
----------------------------------------------------------------------= --------------------------------------------------------  
`The man who makes no mist= akes does not usually make anything.'
    &n= bsp;            = ;            &n= bsp;    Edward John Phelps (1822-1900)
----------------------------------------------------------------------= --------------------------------------------------------
Mehdi D. Esrafili
Assistant Professor of Phy= sical Chemistry 
Current address: Department of Chemistry,
Faculty of Basic Sciences,= University of
Margheh, Iran.
E-mail 1: m_esrafili],[yahoo.com
E-mail 2: esrafili],[maragheh.ac.ir
--------------------------= ---------------------------------------------------------------------------= -------------------------


--- On Sat, 12/25/10, Zha= nyong Li lizy2020 . gmail.com <owner-chemistry],[ccl.net> wr= ote:

From: Zhanyong Li lizy2020 . gmail.com <owner-= chemistry],[ccl.net>
Subject: CCL: convergence problem with g09 calcula= tion
To: "Esrafili, Mehdi D " <m_esrafili],[yahoo.com>
Da= te: Saturday, December 25, 2010, 6:27 PM


Sent to CCL by: "Zhanyong  Li" [lizy2020-#-= gmail.com]
Hi, everyone,
Merry Christmas!!!
I am doing some calcul= ation on some metal complexes, using GENECP for the metal, and 6-31g(d') on= C N F. The calculaton is still going, but the E(B3LYP) is oscillating a lo= t recently, so it won't reach the convergence.
I have done one similar c= alculation before, it has the same problem. But after I shorten the stepsiz= e to the minimum (iop(1/8=3D1)), it solve the problem, but this time it can= not solve this problem just by doing that.
Since I want to compare the = two calculations, I do not want to change into the ultrafine grid.
What= else can I do?
Thanks!!!!
Best regards



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