From owner-chemistry "-at-" ccl.net Tue Mar 14 23:24:00 2017 From: "Sandhya Rai sandhyachemistry30],[gmail.com" To: CCL Subject: CCL:G: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-52696-170314231836-23080-htjth6KDOE13Obn5B+J3vg-,-server.ccl.net> X-Original-From: Sandhya Rai Content-Type: multipart/alternative; boundary=001a113f875415d354054abc6653 Date: Wed, 15 Mar 2017 08:48:10 +0530 MIME-Version: 1.0 Sent to CCL by: Sandhya Rai [sandhyachemistry30-#-gmail.com] --001a113f875415d354054abc6653 Content-Type: text/plain; charset=UTF-8 Hi, You need to say pseudo=read at the top and the input should end as: H 0 6-31G** **** I 0 lanl2dz **** I 0 lanl2dz The last line is for reading the pseudopotential. Make sure to leave two blank lines after this before saving your .com file. Cheers, Sandhya On Wed, Mar 15, 2017 at 3:24 AM, Cory Pye cpye[-]ap.smu.ca < owner-chemistry|ccl.net> wrote: > > Sent to CCL by: Cory Pye [cpye+/-ap.smu.ca] > Nicolas, > > You need to specify the pseudopotential as well. Right now you are > specifying the pseudopotential basis set but not the pseudopotential. Hence > it thinks there isn't enough basis functions. > > add pseudo=read to the command line and also an extra copy of the iodine > pseudopotential without the **** at the end with a blank line in between. > > -Cory Pye > > > > On Tue, 14 Mar 2017, Nicolas Domancich syn811**hotmail.com wrote: > > >> Sent to CCL by: "Nicolas Domancich" [syn811||hotmail.com] >> Hello everyone. >> >> I'm having the following issue with HI: >> >> >> There are 7 symmetry adapted basis functions of A1 symmetry. >> There are 0 symmetry adapted basis functions of A2 symmetry. >> There are 3 symmetry adapted basis functions of B1 symmetry. >> There are 3 symmetry adapted basis functions of B2 symmetry. >> Integral buffers will be 262144 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> There are 27 occupied orbitals but only 13 basis functions! >> Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24 >> 2017. >> >> >> Here is the input file that Im using: >> >> >> %nproc=4 >> %chk=HI >> %mem=1400MB >> # B3LYP/gen opt=z-matrix SCF(conver=8) gfinput >> >> H I >> >> 0 1 >> H 0 x1 y1 z1 >> I 0 x2 y2 z2 >> Variables: >> x1 0.0 >> y1 0.0 >> z1 0.0 >> x2 0.0 >> y2 0.0 >> z2 1.6 >> >> H 0 >> 6-31G** >> **** >> I 0 >> lanl2dz >> **** >> >> >> What do you think is happening? Thanks for the help. >> Nicolas> >> >> > -- > ************* ! Dr. Cory C. Pye > ***************** ! Associate Professor > *** ** ** ** ! Theoretical and Computational Chemistry > ** * **** ! Department of Chemistry, Saint Mary's University > ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 > ** * * ! cpye/a\crux.stmarys.ca > http://apwww.stmarys.ca/~cpye > *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 > ***************** ! > ************* ! Les Hartree-Focks (Apologies to Montreal Canadien > Fans)http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistr > y/announcements/conferences/> > > -- Dr. Sandhya Rai Research Associate, Theoretical Science Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru, India. --001a113f875415d354054abc6653 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi,

You need to= say pseudo=3Dread at the top and the input should end as:

H 0
6-31G**
****
I 0
lanl2dz
****
I 0
lanl2dz



The last line is fo= r reading the pseudopotential. Make sure to leave two blank lines after thi= s before saving your .com file.

Cheers,
Sandhya

On Wed, Mar 1= 5, 2017 at 3:24 AM, Cory Pye cpye[-]ap.smu.ca<= /a> <owner-chemistry|ccl.net> wrote:

Sent to CCL by: Cory Pye [cpye+/-ap.smu.ca]
Nicolas,

You need to specify the pseudopotential as well. Right now you are specifyi= ng the pseudopotential basis set but not the pseudopotential. Hence it thin= ks there isn't enough basis functions.

add pseudo=3Dread to the command line and also an extra copy of the iodine = pseudopotential without the **** at the end with a blank line in between.
-Cory Pye



On Tue, 14 Mar 2017, Nicolas Domancich syn811**hotmail.com wrote:


Sent to CCL by: "Nicolas=C2=A0 Domancich" [syn811||hotmail.com]
Hello everyone.

I'm having the following issue with HI:


There are=C2=A0 =C2=A0 =C2=A07 symmetry adapted basis functions of A1=C2=A0= symmetry.
There are=C2=A0 =C2=A0 =C2=A00 symmetry adapted basis functions of A2=C2=A0= symmetry.
There are=C2=A0 =C2=A0 =C2=A03 symmetry adapted basis functions of B1=C2=A0= symmetry.
There are=C2=A0 =C2=A0 =C2=A03 symmetry adapted basis functions of B2=C2=A0= symmetry.
Integral buffers will be=C2=A0 =C2=A0 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
There are=C2=A0 27 occupied orbitals but only=C2=A0 13 basis functions!
Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24
2017.


Here is the input file that Im using:


%nproc=3D4
%chk=3DHI
%mem=3D1400MB
# B3LYP/gen opt=3Dz-matrix SCF(conver=3D8) gfinput

H I

0 1
H 0 x1 y1 z1
I 0 x2 y2 z2
Variables:
x1 0.0
y1 0.0
z1 0.0
x2 0.0
y2 0.0
z2 1.6

H 0
6-31G**
****
I 0
lanl2dz
****


What do you think is happening? Thanks for the help.
Nicolas>


--
=C2=A0 =C2=A0*************=C2=A0 =C2=A0 !=C2=A0 Dr. Cory C. Pye
=C2=A0*****************=C2=A0 !=C2=A0 Associate Professor
***=C2=A0 =C2=A0**=C2=A0 =C2=A0 **=C2=A0 **=C2=A0 !=C2=A0 Theoretical and C= omputational Chemistry
**=C2=A0 =C2=A0*=C2=A0 ****=C2=A0 =C2=A0 =C2=A0 =C2=A0 !=C2=A0 Department o= f Chemistry, Saint Mary's University
**=C2=A0 =C2=A0 =C2=A0 *=C2=A0 *=C2=A0 =C2=A0 =C2=A0 =C2=A0 !=C2=A0 923 Rob= ie Street, Halifax, NS B3H 3C3
**=C2=A0 =C2=A0 =C2=A0 *=C2=A0 *=C2=A0 =C2=A0 =C2=A0 =C2=A0 !=C2=A0 cpye/a\= cru= x.stmarys.ca=C2=A0 =C2=A0http://apwww.stmarys.ca/~cpye
***=C2=A0 =C2=A0 =C2=A0*=C2=A0 *=C2=A0 =C2=A0 **=C2=A0 !=C2=A0 Ph: (902)-42= 0-5654=C2=A0 FAX:(902)-496-8104
=C2=A0*****************=C2=A0 !
=C2=A0 =C2=A0*************=C2=A0 =C2=A0 !=C2=A0 Les Hartree-Focks (Apologie= s to Montreal Canadien Fans)



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY|ccl.net or use:
=C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST|ccl.net or use
=C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

 Subscribe/Unsubscribe:=C2=A0 =C2=A0 =C2=A0 http://www.cc= l.net/chemistry/sub_unsub.shtml


Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=C2=A0 =C2=A0 =C2=A0http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutcc= l/instructions/





--
Dr. Sandhya Rai
Research Associate,
Theoretical Science Unit,
Jawaharlal Nehru Centre for
<= /div>
Advanced Scientific Research,
Jakkur, Bengaluru,
India.
--001a113f875415d354054abc6653--