From owner-chemistry@ccl.net Sun Jun 9 03:54:01 2013 From: "zborowsk%a%chemia.uj.edu.pl" To: CCL Subject: CCL: Single point error Message-Id: <-48806-130609035217-7623-DY2bnF3EoG8bQWrg9axcNg#server.ccl.net> X-Original-From: zborowsk++chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Sun, 9 Jun 2013 09:52:07 +0200 MIME-Version: 1.0 Sent to CCL by: zborowsk]-[chemia.uj.edu.pl Please use the scf=xqc option in the command line or (if xqc does not work) scf=qc. Usually this help. Kzys > > Sent to CCL by: "El-sayed Rashad Khattab" [sayedkhatab2010^yahoo.com] > Dear All > I made optimization of my molecule in the presence of Electric field then > i > make single point calculation anion and cation at the same level , all my > jobs > completed normally but i have an error in some molecules they do not > complete > normally they give me this message error > > Convergence failure -- run terminated. > Error termination via Lnk1e in C:\G09W\l502.exe. > i use the keyword scf(maxcycle)=1000 to solve the problem the result was > it > took more and more time and give the same error. > important not :- this error occur in the anion file while the cation file > for > the same molecule terminated normally. > Any Help???????? > Regards, > Sayed> > > -- https://www.youtube.com/watch?v=tKmW1cLzo8Q Krzysztof K. Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk- -chemia.uj.edu.pl gg 3817259 skype kzys70 www.chemia.uj.edu.pl/~zborowsk From owner-chemistry@ccl.net Sun Jun 9 11:12:00 2013 From: "kalyan onekalyan(!)yahoo.com" To: CCL Subject: CCL:G: Metal atom calculations Message-Id: <-48807-130608101701-25016-SgOtoplVBBcb3k/rwMjEJg]-[server.ccl.net> X-Original-From: kalyan Content-Type: multipart/alternative; boundary="1835785293-140926463-1370700979=:5281" Date: Sat, 8 Jun 2013 07:16:19 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: kalyan [onekalyan[A]yahoo.com] --1835785293-140926463-1370700979=:5281 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable is its cluster ?=0A8 atoms cluster of silver or platinum or gold ?=0Alet me= informed ??=0A=0AHowever it Will give you all most reasonable result if yo= u will use=A0 the following cmd and style . =0A=0AI guess you forgot to spe= cify the set . and also Nosycmd . hope it will be helpful for your research= =0A=0A#p B3LYP/gen opt=A0 iop(5/6=3D6)=A0=A0 nosym=A0 pseudo=3Dread scf=3D= qc=0A=0A=A0C M =0A=A0Pt=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -2.= 80157600=A0=A0 -1.42934100=A0=A0=A0 2.49131800=0A=A0Pt=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.07560100=A0=A0 -1.43801800=A0=A0=A0 2.= 42258500=0A=A0Pt=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.74428800= =A0=A0 -1.53845600=A0=A0=A0 2.50881200=0A=A0Pt=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0 -4.18486900=A0=A0 -1.56099900=A0=A0=A0 0.092181= 00=0A=A0Pt=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -1.4412860= 0=A0=A0 -1.88898700=A0=A0=A0 0.09469500=0A=A0Pt=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.36774800=A0=A0 -1.94669800=A0=A0=A0 0.1868= 1400=0A=A0Pt=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 4.13422900= =A0=A0 -1.72273000=A0=A0=A0 0.11788700=0A=0APt 0=0ASDD=0A****=0A=0APt 0=0AS= DD=0A=0A=0Ayou can use LANL2DZ and after that you can use sdd set .=A0=0A= =0A=0ABest regards=0Akalyan Dhar . =0A=0A=0A=0A=0A=0A>_____________________= ___________=0A> From: Sergio Manzetti sergio.manzetti%gmx.com =0A>To: "Dhar, Kalyan kumar " =0A>Sent: Saturday, June 8, 2013 3:15 PM=0A>Subject: CCL:G: Metal atom = calculations=0A> =0A>=0A>=0A>Dear all, I have run two jobs of 8 metal atoms= (Transition metal) using Gaussian 03. The jobs have not ended although two= months have passed, and using the=0A>=0A>=A0#P G96PW91/gen # opt=3Dcalcfc = pseudo=3Dread scf=3Dxqc=0A>=0A>method, I am unable to reach an optimized la= ttice for the 8 atom system.=0A>=0A>Are there other methods than G96PW91 th= at give convergence within a reasonable time? These jobs have been re-batch= ed after each divergence, and seem not to converge.=0A>=0A>Thanks=0A>=0A>Se= rgio =0A>=0A> --1835785293-140926463-1370700979=:5281 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
is i= ts cluster ?
8 atoms cluster of silver or platinum or gold ?
let me informed ??

H= owever it Will give = you all most reasona= ble result if you will use  the following cmd and style .

I guess you forgot to specify the set . and also Nosy cmd . hope it will be helpful for your research
=
#p B3LYP/gen opt  iop(5/6=3D6)   nosym  pseudo=3Dread scf=3Dqc

 C M
 Pt       &n= bsp;         -2.80157600  = ; -1.42934100    2.49131800
 Pt   &nb= sp;            =    -0.07560100   -1.43801800    2.422585= 00
 Pt          &= nbsp;      2.74428800   -1.53845600 = ;   2.50881200
 Pt      &nb= sp;            -4.18= 486900   -1.56099900    0.09218100
 Pt        &nbs= p;          -1.44128600 &= nbsp; -1.88898700    0.09469500
 Pt   = ;            &n= bsp;    1.36774800   -1.94669800   = 0.18681400
 Pt        &nbs= p;         4.13422900   -= 1.72273000    0.11788700

Pt 0
SDD
****

Pt 0
SDD


you can use LANL2DZ and after that you can use sdd set . 


Best regards
kalyan Dhar .



From: Sergio <= span id=3D"misspell-16" class=3D"mark">Manzetti sergio.manzetti%gmx.= com <owner-chemistry(-)ccl.net>
To: "Dhar, Kal= yan kumar -id#4im-" <kalyan.dhar(-)mail.polimi.it> <= br> Sent: Saturday, June 8= , 2013 3:15 PM
Subject: CCL:G: Metal atom calculations

=0A
Dear all, I have run two jobs of 8 metal = atoms (Transition metal) using Gaussian 03. The jobs have not ended althoug= h two months have passed, and using the

 #P G96PW91/gen # opt= =3Dcalcfc pseudo=3Dread scf=3Dxqc

method, I am unable to reach an optimized l= attice for the 8 atom system.

Are there other methods than G96PW91 t= hat give convergence within a reasonable time? These jobs have been re-batc= hed after each divergence, and seem not to converge.

Thanks

S= ergio=0A


--1835785293-140926463-1370700979=:5281-- From owner-chemistry@ccl.net Sun Jun 9 13:48:00 2013 From: "Close, David M. CLOSED!^!mail.etsu.edu" To: CCL Subject: CCL: Single point error Message-Id: <-48808-130609092331-24064-9vPae7TPRWR/J2A9MOQhkw,,server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 9 Jun 2013 13:23:23 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED-*-mail.etsu.edu] Sayed: There are several possibilities for a convergence problem. First you should look at the output to see if you are close to convergence. One possibility is that the solution is oscillating. Another possibility is that you are on a very flat portion of the potential energy surface. Did you try scf=tight, or scf=qc? Regards, Dave Close. -----Original Message----- > From: owner-chemistry+closed==etsu.edu^-^ccl.net [mailto:owner-chemistry+closed==etsu.edu^-^ccl.net] On Behalf Of El-sayed Rashad Khattab sayedkhatab2010]*[yahoo.com Sent: Saturday, June 08, 2013 8:01 PM To: Close, David M. Subject: CCL: Single point error Sent to CCL by: "El-sayed Rashad Khattab" [sayedkhatab2010^yahoo.com] Dear All I made optimization of my molecule in the presence of Electric field then i make single point calculation anion and cation at the same level , all my jobs completed normally but i have an error in some molecules they do not complete normally they give me this message error Convergence failure -- run terminated. Error termination via Lnk1e in C:\G09W\l502.exe. i use the keyword scf(maxcycle)=1000 to solve the problem the result was it took more and more time and give the same error. important not :- this error occur in the anion file while the cation file for the same molecule terminated normally. Any Help???????? Regards, Sayedhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt