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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=0A=0A --0-2075756402-1293378106=:85377-- From owner-chemistry@ccl.net Sun Dec 26 12:42:00 2010 From: "Eliac Brown Eliacbrown^yahoo.com" To: CCL Subject: CCL: Error assessment Message-Id: <-43458-101226124104-25482-3nLX7QiRR61WocKSm1n0gw-,-server.ccl.net> X-Original-From: "Eliac Brown" Date: Sun, 26 Dec 2010 12:41:03 -0500 Sent to CCL by: "Eliac Brown" [Eliacbrown---yahoo.com] Dear all May be this is not the right place to post my question, but I couldn't find an answer inside my group. Forgive me if it is a naive question. I want to assess the error for different levels of calculations for a group of molecules binding with a water molecules (as an example). Mol. Binding Energy (Level I) Binding Energy (Level II) 1 -5 -3.5 2 -8 no bonding 3 no bonding -6 4 -10 no bonding 5 -11 -9 Here, I was wondering how I may calculate the error with respect to the experimental data, where in some cases, the studied levels gave no bonding. If I used RMS error analysis with excluding no bonding cases from my data set and divided it with the number of the included molecules in the assessment, the error could be considered as biased. which function/equation would you use to calculate the error in this case? Any kind of help would be highly appreciated. Thanks Merry xmas Eliac