From owner-chemistry@ccl.net Wed Nov 30 08:06:01 2011 From: "partha kundu partha1kundu ~ gmail.com" To: CCL Subject: CCL: optimization problem Message-Id: <-45950-111130031602-21663-16Sj2nRqEKUU+cVyt7mtBw!A!server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=20cf307d048e3f796504b2ef58a5 Date: Wed, 30 Nov 2011 13:45:13 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu[A]gmail.com] --20cf307d048e3f796504b2ef58a5 Content-Type: text/plain; charset=ISO-8859-1 Dear All, When I removed the 'counterpoise' keyword from the input I don't get any error message. Does it mean that counterpoise calculation can not be done with 'Gen' and 'pseudo' keyword? Has anybody used both keyword simultaneously ? regards. Partha P. Kundu PhD student Light Scattering Laboratory Chemistry & Physics of Materials Unit Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore, 560064 INDIA Phone +91 80 2208 2811/2853 (Lab) On Mon, Nov 28, 2011 at 12:18 PM, partha kundu partha1kundu%a%gmail.com < owner-chemistry::ccl.net> wrote: > Dear Dr. Catherine, > I tried all your methods but nothing worked. When I replaced Cd with Cr it > did not show any error (although it did not converge, may be due to other > issue). So it seems the problem is not with the empty line or ****. Also my > latest input is as follows: > %chk=a.chk > %nproc=4 > %mem=60MW > #p b3lyp/gen pseudo=read opt counterpoise=5 > > title > > 0 1 -4 1 1 1 1 1 1 1 1 1 > Cd(Fragment=1) 0.03610900 -0.05624800 -0.0490050 > Cl(Fragment=1) 2.33192200 -1.18838500 0.9159510 > Cl(Fragment=1) 1.11114500 2.62546300 0.0654750 > . > . > . > . > . > > H(Fragment=5) 0.37163500 -3.55841500 5.4056200 > > C N Cl H 0 > 6-31+G(d) > **** > Cd 0 > LANL2DZ > **** > > Cd > LANL2DZ > > It is converging with the Warning message: > Warning! Cd atom 1 has 48 valence electrons but only 18 basis > functions. > > Also about assigning the charge of each fragment it is saying: > > Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 > > Condensed to fragments (all electrons): > > 1 0.000523 > > 2 0.001234 > > 3 -0.000166 > > 4 -0.000022 > > 5 0.998431 > Kindly help. > regards. > > > Partha P. Kundu > PhD student > Light Scattering Laboratory > Chemistry & Physics of Materials Unit > Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), > Bangalore, 560064 INDIA > Phone +91 80 2208 2811/2853 (Lab) > > > On Thu, Nov 24, 2011 at 1:25 PM, Esterhuysen, Catharine, Dr < > ce/./sun.ac.za> wrote: > >> ** >> Hi! >> >> I've sometimes had this kind of problem and often this has to do with >> empty lines and/or asterisks when giving the Gen basis set at the end. Play >> with taking out the asterisks at the end of the basis set definition and if >> that doesn't work try omitting the open line between basis set definition >> and ecp definition. >> >> Good luck! >> >> Catharine >> >> ------------------------------ >> *From:* owner-chemistry+ce==sun.ac.za/./ccl.net [mailto: >> owner-chemistry+ce==sun.ac.za/./ccl.net] *On Behalf Of *partha kundu >> partha1kundu/./gmail.com >> *Sent:* 23 November 2011 02:42 PM >> *To:* Esterhuysen, Catharine, Dr >> *Subject:* CCL: optimization problem >> >> >> Sorry, >> My message was incomplete. >> it should be >> I am trying to optimize a structure using counterpoise keyword to assign >> different charge and spin for different fragment. My input is like: >> %chk=cd.chk >> %mem=200MW >> %nproc=4 >> # b3lyp/gen pseudo=read opt counterpoise=2 >> >> Title Card Required >> >> 0,1 -4,1 4,1 >> Cd 0.03610900 -0.05624800 -0.04900500 1 >> Cl 2.33192200 -1.18838500 0.91595100 1 >> . >> . >> . >> . >> H 0.37163500 -3.55841500 5.40562000 2 >> >> C N H 0 >> STO-3G >> **** >> Cl 0 >> 3-21G >> **** >> Cd 0 >> LANL2DZ >> **** >> >> Cd 0 >> LANL2DZ >> >> >> Output is saying: >> >> Warning! Cd atom 1 has 48 valence electrons but only 18 basis >> functions. >> >> This is less than a minimal basis set! >> >> Also the mulliken charge I am getting is sometimes 4,0,-4. >> >> I would appreciate any help resolving the problem. >> >> With kind regards. >> >> Partha. >> >> >> >> >> >> >> >> >> On Wed, Nov 23, 2011 at 4:48 PM, Partha Kundu partha1kundu,gmail.com < >> owner-chemistry,ccl.net> wrote: >> >>> >>> Sent to CCL by: "Partha Kundu" [partha1kundu[-]gmail.com] >>> Dear All, >>> I am trying to optimize a structure using counterpoise keyword to assign >>> different charge and spin for different fragment. My input is like: >>> %chk=cd.chk >>> %mem=200MW >>> %nproc=4 >>> # b3lyp/gen pseudo=read scf=(tight,maxcycle=1000)counterpoise=2 opt >>> >>> Title Card Required >>> >>> 0,1 -4,1 4,1 >>> Cd 0.03610900 -0.05624800 -0.04900500 1 >>> Cl 2.33192200 -1.18838500 0.91595100 1* >>> * >>> E-mail to subscribers: CHEMISTRY,ccl.net or use:>>> >>> E-mail to administrators: CHEMISTRY-REQUEST,ccl.net or use>>> **>>> >>> >>> >> > --20cf307d048e3f796504b2ef58a5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,
When I removed the 'counterpoise' keyword from the inp= ut I don't get any error message. Does it mean that counterpoise calcul= ation can not be done with 'Gen' and 'pseudo' keyword? Has = anybody=A0 used both keyword simultaneously ?=A0
regards.
Partha P. Kundu
PhD student
Light Scatteri= ng Laboratory
Chemistry & Physics of Materials Unit
Jawaharlal N= ehru Centre for Advanced Scientific Research (JNCASR), Bangalore,=A0 560064= INDIA
Phone +91 80 2208 2811/2853 (Lab)


On Mon, Nov 28, 2011 at 12:18 PM, partha= kundu partha1kundu%a%gmail.com <owner-chemistry::ccl= .net> wrote:
Dear Dr. Catherin= e,
I tried all your methods but nothing worked. When I replaced Cd with = Cr it did not show any error (although it did not converge, may be due to o= ther issue). So it seems the problem is not with the empty line or ****. Al= so my latest input is as follows:
%chk=3Da.chk
%nproc=3D4
%mem=3D60MW
#p b3lyp/gen pseudo=3Dread op= t counterpoise=3D5

title

0 1 -4 1 1 1 1 1 1 1 1 1
=A0Cd(F= ragment=3D1)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.03610900=A0=A0 -0.056248= 00=A0=A0 -0.0490050=A0
=A0Cl(Fragment=3D1)=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 2.33192200=A0=A0 -1.18838500=A0=A0=A0 0.9159510=A0
=A0Cl(Fragment=3D1)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.11114500=A0=A0=A0= 2.62546300=A0=A0=A0 0.0654750=A0
.
.
.
.
.
=A0
=A0H= (Fragment=3D5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.37163500=A0=A0 -3.5= 5841500=A0=A0=A0 5.4056200

C N Cl H 0
6-31+G(d)
****
Cd 0<= br>LANL2DZ
****

Cd
LANL2DZ

It is converging with the Warning message= :
Warning!=A0 Cd atom=A0=A0=A0 1 has 48 valence electrons but only=A0 18 basis functions.

Also about assigning the charge of each fragment it is saying:

Sum of Mulliken charges with hydrogens summed into heavy atoms =3D=A0=A0 1.000= 00

=A0=A0=A0=A0= =A0=A0=A0=A0=A0 Condensed to fragments (all electrons):

=A0=A0=A0=A0= 1=A0=A0=A0=A0=A0=A0 0.000523

=A0=A0=A0=A0= 2=A0=A0=A0=A0=A0=A0 0.001234

=A0=A0=A0=A0= 3=A0=A0=A0=A0=A0 -0.000166

=A0=A0=A0=A0= 4=A0=A0=A0=A0=A0 -0.000022

=A0=A0=A0=A0= 5=A0=A0=A0=A0=A0=A0 0.998431

Kindly help.
regards.


Partha P. Kundu
PhD s= tudent
Light Scattering Laboratory
Chemistry & Physics of Materi= als Unit
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCAS= R), Bangalore,=A0 560064 INDIA
Phone +91 80 2208 2811/2853 (Lab)


On Thu, Nov 24, 2011 at 1:25 PM, Esterhu= ysen, Catharine, Dr <ce/./sun.ac.za> <ce/./sun.ac.za> wrote:
Hi!
=A0
I've sometimes had this kind of problem and often this=20 has to do with empty lines and/or asterisks when giving the Gen basis set a= t the=20 end. Play with taking out the asterisks at the end of the basis set definit= ion=20 and if that doesn't work try omitting the open line between basis set d= efinition=20 and ecp definition.
=A0
Good luck!
=A0
Catharine


From: owner-chemistry+ce=3D=3Dsun.ac.za/./ccl.net= =20 [mailto:owner-che= mistry+ce=3D=3Dsun.ac.za/./ccl.net] On Behalf Of partha kundu=20 partha1kundu/./gmail.com=
Sent: 23 November 2011 02:42 PM
To:=20 Esterhuysen, Catharine, Dr <ce/./sun.ac.za>
Subject: CCL:=20 optimization problem


Sorry,
My message was incomplete.
it sho= uld=20 be
I am trying to optimize a structure using counterpoise keyword to ass= ign=20 different charge and spin for different fragment. My input is like:
%chk=3Dcd.chk
%mem=3D200MW
%nproc=3D4
# b3lyp/gen pseudo=3Dre= ad opt=20 counterpoise=3D2

Title Card Required

0,1 -4,1=20 4,1
=A0Cd=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=20 0.03610900=A0=A0 -0.05624800=A0=A0 -0.04900500=20 1
=A0Cl=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=20 2.33192200=A0=A0 -1.18838500=A0=A0=A0 0.91595100=20 1
=A0.
.
.
.
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=20 0.37163500=A0=A0 -3.55841500=A0=A0=A0 5.40562000 2

C N H=20 0
STO-3G
****
Cl 0
3-21G
****
Cd=20 0
LANL2DZ
****

Cd 0
LANL2DZ


Output is saying:

Warning!=A0 Cd=20 atom=A0=A0=A0 1 has 48 valence electrons but=20 only=A0 18 basis functions.

=A0This= is less than a=20 minimal basis set!

Also the mulliken=20 charge I am getting is sometimes 4,0,-4.

I would=20 appreciate any help resolving the problem.

With kind=20 regards.

Partha.



=A0





On Wed, Nov 23, 2011 at 4:48 PM, Partha Kundu=20 partha1kundu,gmail.com <= span dir=3D"ltr"><owner-chemistry,ccl.net>=20 wrote:

Sent to CCL b= y: "Partha =A0Kundu" [partha1kundu[-]gmail.com]
Dear All,
I am=20 trying to optimize a structure using counterpoise keyword to assign diffe= rent=20 charge and spin for different fragment. My input is=20 like:
%chk=3Dcd.chk
%mem=3D200MW
%nproc=3D4
# b3lyp/gen pseud= o=3Dread=20 scf=3D(tight,maxcycle=3D1000)counterpoise=3D2 opt

Title Card=20 Required

0,1 -4,1 4,1
=A0Cd =A0 =A0 =A0 =A0 =A0=20 =A0 =A0 =A0 0.03610900 =A0 -0.05624800 =A0 -0.04900500=20 1
=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=20 2.33192200 =A0 -1.18838500 =A0 =A00.91595100 1



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