From owner-chemistry@ccl.net Wed Nov 23 06:20:01 2011 From: "Partha Kundu partha1kundu,gmail.com" To: CCL Subject: CCL: optimization problem Message-Id: <-45917-111123061838-2754-OaJC3SQby+alT0+DmFFRqQ[]server.ccl.net> X-Original-From: "Partha Kundu" Date: Wed, 23 Nov 2011 06:18:35 -0500 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 From owner-chemistry@ccl.net Wed Nov 23 07:46:00 2011 From: "partha kundu partha1kundu/./gmail.com" To: CCL Subject: CCL: optimization problem Message-Id: <-45918-111123074256-23493-AaC8lGAgyHIS7fIfWWKqiA,,server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=0015175cf9b4ed05ec04b266412c Date: Wed, 23 Nov 2011 18:12:08 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu]-[gmail.com] --0015175cf9b4ed05ec04b266412c Content-Type: text/plain; charset=ISO-8859-1 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> > > --0015175cf9b4ed05ec04b266412c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
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=3Dcd.chk
%mem=3D200MW
%nproc=3D4
# b3lyp/gen pseudo=3Dread = opt counterpoise=3D2

Title Card Required

0,1 -4,1 4,1
=A0= Cd=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.03610900=A0=A0 -0.0562= 4800=A0=A0 -0.04900500 1
=A0Cl=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.33192200=A0=A0 -1.1= 8838500=A0=A0=A0 0.91595100 1
=A0.
.
.
.
=A0H=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.37163500=A0=A0 -3.55841500=A0=A0=A0 = 5.40562000 2

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

Cd 0
LANL2DZ


Output is saying:

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

=A0This 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.

Wit= h kind regards.

Partha.




=A0




On Wed, Nov 23, 2011 at 4:48 PM, Partha = Kundu partha1kundu,gmail.com <owner-chemistry|*|ccl.net= > wrote:

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

Title Card Required

0,1 -4,1 4,1
=A0Cd =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.03610900 =A0 -0.05624800 =A0 -0.049= 00500 1
=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.33192200 =A0 -1.18838500 =A0 =A00.9= 1595100 1



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--0015175cf9b4ed05ec04b266412c-- From owner-chemistry@ccl.net Wed Nov 23 13:38:01 2011 From: "sonam bhatia sonamalerts=-=gmail.com" To: CCL Subject: CCL: problem in installation of Guassian09 Message-Id: <-45919-111123103146-25356-rlFVhj5HFNWX/QapXKUYuA ~ server.ccl.net> X-Original-From: "sonam bhatia" Date: Wed, 23 Nov 2011 10:31:42 -0500 Sent to CCL by: "sonam bhatia" [sonamalerts||gmail.com] Hello friends, I am regular user of Guassian03 but now i want to switch over to Guassian09, as i am using linux, can someone help in providing procedure to install Guassian09 in linux. secondly i want to do Energy decomposition analysis (EDA), i have seen this new feature has been installed in Guassian 09, so please tell me regarding this if anyone used it.