From owner-chemistry -x- at -x- ccl.net Tue Mar 1 02:36:00 2016 From: "=?UTF-8?B?R8OcTCBBTFRJTkJBxZ4gw5ZaUElOQVI=?= galtinbas]_[gmail.com" To: CCL Subject: CCL: SCF convergence problem with M06L functional in Gaussian 09 Message-Id: <-52083-160301022925-31442-FNFfdK2kMQ2wJz6o+v1m+A|a|server.ccl.net> X-Original-From: =?UTF-8?B?R8OcTCBBTFRJTkJBxZ4gw5ZaUElOQVI=?= Content-Type: multipart/alternative; boundary=001a11444a7e370d76052cf7b9be Date: Tue, 1 Mar 2016 09:29:19 +0200 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?B?R8OcTCBBTFRJTkJBxZ4gw5ZaUElOQVI=?= [galtinbas=-=gmail.com] --001a11444a7e370d76052cf7b9be Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Bulumoni, Your keywords (scf(xqc, maxcycle=3D500, novaracc, noincfock)) also helped m= e for my SCF convergence problem. Thank you very much Do=C3=A7. Dr. G=C3=BCl =C3=96ZPINAR =C3=87anakkale Onsekiz Mart =C3=9Cniversitesi M=C3=BChendislik Fak=C3=BCltesi Kimya M=C3=BChendisli=C4=9Fi B=C3=B6l=C3=BCm=C3=BC Terzio=C4=9Flu Kamp=C3=BCs=C3=BC 17100, =C3=87anakkale, T=C3=BCrkiye. Assoc. Prof. Dr. G=C3=BCl =C3=96ZPINAR Canakkale Onsekiz Mart University Faculty of Engineering Department of Chemical Engineering Terzioglu Campus, 17100, =C3=87anakkale, Turkey. Fax: (+)90(286)2180541 Phone: (+)90(286)2180018 - 2261 On Mon, Feb 29, 2016 at 7:57 AM, Bulumoni Kalita bulumoni-$-dibru.ac.in < owner-chemistry]|[ccl.net> wrote: > > Sent to CCL by: "Bulumoni Kalita" [bulumoni-x-dibru.ac.in] > Dear users, > Thank you very much for your fruitful discussion. Ultimately, I > could solve the problem as follows: > > %chk=3DPd4_3.chk > #p opt(maxcycle=3D500) scf(xqc, maxcycle=3D500, novaracc, noincfock) > um06l/genecp nosym > > Pd4 > > 0 1 > Pd 1.55076100 -0.20840900 -0.52663500 > Pd -0.96047300 -1.23708300 -0.51996300 > Pd 0.00639500 -0.00412900 1.56159200 > Pd -0.59668400 1.44962100 -0.51499300 > > Pd 0 > LANL2DZ > **** > > Pd 0 > LANL2DZ > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --001a11444a7e370d76052cf7b9be Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dea= r Bulumoni,

Your keywords (scf(xqc, maxcycle=3D500, novaracc, noincfock)) also hel= ped me for my SCF convergence problem.

Thank you very much

Do=C3=A7. Dr. G=C3=BCl =C3=96ZPINAR
=C3=87anakkale Onsekiz Mart =C3=9Cniver= sitesi
Kimya M=C3=BChendisli=C4=9Fi B=C3=B6l=C3=BCm= =C3=BC
=C2=A0
Assoc.= Prof. Dr. G=C3=BCl =C3=96ZPINAR
Canakkale = Onsekiz Mart University
Faculty of Engineering= =C2=A0
Department of Chemical Engineering
Terziogl= u Campus, 17100, =C3=87anakkale, Turkey.=C2=A0
Fax: (+)90(286)2180541
<= div style=3D"color:rgb(34,34,34);font-family:arial;font-size:small;font-sty= le:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line= -height:normal;text-align:start;text-indent:0px;text-transform:none;white-s= pace:normal;word-spacing:0px;background-color:rgb(255,255,255)">Phone: (+)9= 0(286)2180018 - 2261


On Mon, Feb 29, 2016 at 7:57 AM, Bulumoni Ka= lita bulumoni-$-dibru.ac.in <owne= r-chemistry]|[ccl.net> wrote:

Sent to CCL by: "Bulumoni=C2=A0 Kalita" [bulumoni-x-dibru.ac.= in]
Dear users,
=C2=A0 =C2=A0 =C2=A0Thank you very much for your fruitful discussion.=C2=A0= Ultimately, I could solve the problem as follows:

%chk=3DPd4_3.chk
#p opt(maxcycle=3D500) scf(xqc, maxcycle=3D500, novaracc, noincfock) um06l/= genecp nosym

Pd4

0 1
Pd=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.55076100= =C2=A0 =C2=A0-0.20840900=C2=A0 =C2=A0-0.52663500
Pd=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.96047300=C2=A0= =C2=A0-1.23708300=C2=A0 =C2=A0-0.51996300
Pd=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.00639500= =C2=A0 =C2=A0-0.00412900=C2=A0 =C2=A0 1.56159200
Pd=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.59668400=C2=A0= =C2=A0 1.44962100=C2=A0 =C2=A0-0.51499300

Pd 0
LANL2DZ
****

Pd 0
LANL2DZ



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