From owner-chemistry@ccl.net Mon Apr 21 08:32:01 2014 From: "Rojisha VC rojishavc_pch10%a%nitc.ac.in" To: CCL Subject: CCL: Convergence Failure during a single point calculation Message-Id: <-49945-140421001002-11176-LHMEcshjAE91Fd4PhkU8DA%x%server.ccl.net> X-Original-From: "Rojisha VC" Date: Mon, 21 Apr 2014 00:10:00 -0400 Sent to CCL by: "Rojisha VC" [rojishavc_pch10|*|nitc.ac.in] I have done a single point calculation at BP86/SVP level of theory for system containing Zn(II), C, H and N atoms. I have tried the option scf= (maxcyc=1000).Still the error is >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB-P86) = -5981.55744179 A.U. after 5001 cycles Convg = 0.1225D-05 -V/T = 2.0062 Convergence failure -- run terminated. What can i do for getting the converged geometry. From owner-chemistry@ccl.net Mon Apr 21 09:07:00 2014 From: "Herbert Fruchtl herbert.fruchtl() st-andrews.ac.uk" To: CCL Subject: CCL: Convergence Failure during a single point calculation Message-Id: <-49946-140421090430-11919-6u5dFZE0AXeoDNfgL2Ieew(-)server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 21 Apr 2014 14:04:03 +0100 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl ~~ st-andrews.ac.uk] Try SCF=XQC Herbert On 21/04/14 05:10, Rojisha VC rojishavc_pch10%a%nitc.ac.in wrote: > > Sent to CCL by: "Rojisha VC" [rojishavc_pch10|*|nitc.ac.in] > I have done a single point calculation at BP86/SVP level of theory for system > containing Zn(II), C, H and N atoms. I have tried the option scf= > (maxcyc=1000).Still the error is > >>>>>>>>>> Convergence criterion not met. > SCF Done: E(RB-P86) = -5981.55744179 A.U. after 5001 cycles > Convg = 0.1225D-05 -V/T = 2.0062 > Convergence failure -- run terminated. > > What can i do for getting the converged geometry.> > -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Mon Apr 21 16:23:00 2014 From: "darren.rhodes darren.rhodes{}gmail.com" To: CCL Subject: CCL: NCIPLOT Message-Id: <-49947-140421154705-22407-ftt05wRCgZlsCLnZiESSCQ..server.ccl.net> X-Original-From: "darren.rhodes" Content-Type: multipart/alternative; boundary=047d7b4512a20a31f004f792c3c8 Date: Mon, 21 Apr 2014 20:46:56 +0100 MIME-Version: 1.0 Sent to CCL by: "darren.rhodes" [darren.rhodes-x-gmail.com] --047d7b4512a20a31f004f792c3c8 Content-Type: text/plain; charset=UTF-8 Hi All Further to the note below, Prof Rzepa's code found on figshare, http://figshare.com/articles/Generating_an_NCI_surface_using_Jmol/811862, can be used to generate NCI surfaces. Initially, as a GAMESS (US) user I found it difficult to use the code since it requires a Guassian cube file to work but GAMESS (US) has the capacity to generate a cube file. This is done using the $GRID keyword (see input.doc for details, I would recommend using a smaller grid increment, 0.1, than the default 0.25) with the output being found in the .dat file (usually found in the scratch directory, with keywords START OF CUBE FORMAT). I scraped the cube file data from the .dat file and placed it in a new text document which was imported into the Jmol script found on figshare. This worked for a water dimer indicating the hydrogen bond between the two molecules. I hope that this post is useful and if anyone wants to crib my input code, here it is, ! File created by the GAMESS Input Deck Generator Plugin for Avogadro $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $CONTRL SCFTYP=RHF RUNTYP=ENERGY $END $ELDENS IEDEN=1 WHERE=GRID $END $GRID MODGRD=1 ORIGIN(1)=1,4,1 XVEC(1)=-3,4,1 YVEC(1)=1,0,1 ZVEC(1)=1,4,-1 $END $GRID SIZE=0.1 $END $SYSTEM MWORDS=250 $END $DATA Water Dimer on a finer grid C1 O 8.0 -1.98478 0.93709 0.00591 H 1.0 -2.48259 0.88733 -0.84147 H 1.0 -1.34547 1.69675 -0.10169 O 8.0 -0.15225 2.97721 -0.02767 H 1.0 0.66933 2.48664 0.20669 H 1.0 -0.43068 3.46012 0.78453 $END Darren. On 7 March 2014 16:30, darren.rhodes wrote: > Hi All > > I've asked for (and got) NCIPLOT to be installed on the ARCHER > supercomputer at Edinburgh ... for those who use the facility, here's a > link http://www.archer.ac.uk/documentation/software/nciplot/ > > Hope this is of interest, > > Darren. > > -- > "I have no doubt that if a party creates and sends an electronically > created document then he will be treated as having signed it to the same > extent that he would in law be treated as having signed a hard copy of the > same document. The fact that the document is created electronically as > opposed to as a hard copy can make no difference." Pelling J in Mehta v J > Pereira Fernandes SA [2006] EWHC 813 (Ch) > > Key ID:- 0xB76FE0B9 http://pgpkeys.mit.edu:11371/ > -- "I have no doubt that if a party creates and sends an electronically created document then he will be treated as having signed it to the same extent that he would in law be treated as having signed a hard copy of the same document. The fact that the document is created electronically as opposed to as a hard copy can make no difference." Pelling J in Mehta v J Pereira Fernandes SA [2006] EWHC 813 (Ch) Key ID:- 0xB76FE0B9 http://pgpkeys.mit.edu:11371/ --047d7b4512a20a31f004f792c3c8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi = All

Fur= ther to the note below, Prof Rzepa's code found on figshare, = http://figshare.com/articles/Generating_an_NCI_surface_using_Jmol/811862, can be used to generate NCI surfaces.

Initially, as a GAMESS (US) user I found it difficult to use the code s= ince it requires a Guassian cube file to work but GAMESS (US) has the capac= ity to generate a cube file.=C2=A0 This is done using the $GRID keyword (se= e input.doc for details, I would recommend using=C2=A0 a smaller grid incre= ment, 0.1, than the default 0.25) with the output being found in the .dat f= ile (usually found in the scratch directory, with keywords START OF CUBE FO= RMAT).=C2=A0 I scraped the cube file data from the .dat file and placed it = in a new text document which was imported into the Jmol script found on fig= share.=C2=A0 This worked for a water dimer indicating the hydrogen bond bet= ween the two molecules.

I hope tha= t this post is useful and if anyone wants to crib my input code, here it is= ,

!=C2=A0=C2=A0 File created by the GAMESS Input Deck Generator Plug= in for Avogadro
=C2=A0$BASIS GBASIS=3DN31 NGAUSS=3D6 NDFUNC=3D1 $END
=C2=A0$CONTRL SCFTY= P=3DRHF RUNTYP=3DENERGY $END
=C2=A0$ELDENS IEDEN=3D1 WHERE=3DGRID $END=C2=A0$GRID MODGRD=3D1 ORIGIN(1)=3D1,4,1 XVEC(1)=3D-3,4,1 YVEC(1)=3D1,0,1= ZVEC(1)=3D1,4,-1 $END
=C2=A0$GRID SIZE=3D0.1 $END
=C2=A0$SYSTEM MWORDS=3D250 $END

=C2=A0$DATA
Water Dimer on a fin= er grid
C1
O=C2=A0=C2=A0=C2=A0=C2=A0 8.0=C2=A0=C2=A0=C2=A0 -1.98478= =C2=A0=C2=A0=C2=A0=C2=A0 0.93709=C2=A0=C2=A0=C2=A0=C2=A0 0.00591
H=C2=A0= =C2=A0=C2=A0=C2=A0 1.0=C2=A0=C2=A0=C2=A0 -2.48259=C2=A0=C2=A0=C2=A0=C2=A0 0= .88733=C2=A0=C2=A0=C2=A0 -0.84147
H=C2=A0=C2=A0=C2=A0=C2=A0 1.0=C2=A0=C2= =A0=C2=A0 -1.34547=C2=A0=C2=A0=C2=A0=C2=A0 1.69675=C2=A0=C2=A0=C2=A0 -0.101= 69
O=C2=A0=C2=A0=C2=A0=C2=A0 8.0=C2=A0=C2=A0=C2=A0 -0.15225=C2=A0=C2=A0=C2=A0= =C2=A0 2.97721=C2=A0=C2=A0=C2=A0 -0.02767
H=C2=A0=C2=A0=C2=A0=C2=A0 1.0= =C2=A0=C2=A0=C2=A0=C2=A0 0.66933=C2=A0=C2=A0=C2=A0=C2=A0 2.48664=C2=A0=C2= =A0=C2=A0=C2=A0 0.20669
H=C2=A0=C2=A0=C2=A0=C2=A0 1.0=C2=A0=C2=A0=C2=A0 = -0.43068=C2=A0=C2=A0=C2=A0=C2=A0 3.46012=C2=A0=C2=A0=C2=A0=C2=A0 0.78453=C2=A0$END


Darren.


On 7 March 2014 16:30, darren.rhodes <darren.rhodes^gmail.com> wrote:
Hi All

Hope this is of interest,

<= /div>
Darren.

--
"I have no doubt that if a party creates and sends an electroni= cally created document then he will be treated as having signed it to the s= ame extent that he would in law be treated as having signed a hard copy of = the same document. The fact that the document is created electronically as = opposed to as a hard copy can make no difference." =C2=A0Pelling J in = Mehta v J Pereira Fernandes SA [2006] EWHC 813 (Ch)

Key ID:- 0xB76FE0B9 http://pgpkeys.mit.edu:11371/



--
"I have no doubt t= hat if a party creates and sends an electronically created document then he= will be treated as having signed it to the same extent that he would in la= w be treated as having signed a hard copy of the same document. The fact th= at the document is created electronically as opposed to as a hard copy can = make no difference." =C2=A0Pelling J in Mehta v J Pereira Fernandes SA= [2006] EWHC 813 (Ch)

Key ID:- 0xB76FE0B9 http://pgpkeys.mit.edu:11371/
--047d7b4512a20a31f004f792c3c8-- From owner-chemistry@ccl.net Mon Apr 21 18:49:01 2014 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor a fluor.quimica.uniovi.es" To: CCL Subject: CCL: NCIPLOT Message-Id: <-49948-140421184636-12604-2HvhIEUMNt6hhT6fjhJV6w|*|server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Mon, 21 Apr 2014 23:44:10 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor() fluor.quimica.uniovi.es] On Mon, Apr 21, 2014 at 08:46:56PM +0100, darren.rhodes darren.rhodes{}gmail.com wrote: > Hi All > > Further to the note below, Prof Rzepa's code found on figshare, > http://figshare.com/articles/Generating_an_NCI_surface_using_Jmol/811862, > can be used to generate NCI surfaces. Why don't you try with the codes by the creators of NCI plots. Look for Erin Johnson in University of California at Merced, Julia Contreras in Université Pierre et Marie Curie de Paris, or Alberto Otero-de-la-Roza in the NINT, University of Edmonton. You will find freewares and professional codes. This is not to discard the explendid work by Rzepa. However, citing the creators of the technology has clear advantages. Best regards, Dr. Víctor Luaña -- \|/ |^.^| +---!OO--\_/--OO!------------------------------+----------------------- ! Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: victor*fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +----------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked)