From owner-chemistry:~at~:ccl.net Mon Nov 28 08:09:01 2011 From: "partha kundu partha1kundu%a%gmail.com" To: CCL Subject: CCL: optimization problem Message-Id: <-45933-111128014907-4878-++WUUbFq+TBCYyXTIq1BFg]|[server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=0015175ce0f6b8ae2304b2c5e562 Date: Mon, 28 Nov 2011 12:18:18 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu-*-gmail.com] --0015175ce0f6b8ae2304b2c5e562 Content-Type: text/plain; charset=ISO-8859-1 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>> **>> >> >> > --0015175ce0f6b8ae2304b2c5e562 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 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=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 <= /span>1.00000

=A0=A0=A0=A0=A0=A0=A0=A0=A0 Condensed to fragm= ents (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-$-ccl.net=20 [mailto:owner-che= mistry+ce=3D=3Ds= un.ac.za-$-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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