From owner-chemistry@ccl.net Fri Feb 5 14:06:00 2010 From: "Jamin Krinsky jamink++berkeley.edu" To: CCL Subject: CCL:G: G09 problem with large-core SD ECP (MWB53 for Gd) Message-Id: <-41180-100205133351-8077-7D14hD3z1TQAu+/jwig91g/./server.ccl.net> X-Original-From: "Jamin Krinsky" Date: Fri, 5 Feb 2010 13:33:47 -0500 Sent to CCL by: "Jamin Krinsky" [jamink _ berkeley.edu] I'm trying to use the large core MWB53 ECP and accompanying basis for Gd(+3) in Gaussian 09 and I'm getting the following error during initial guess generation (and the job dies): Fell through 30 in IdenVS. Error termination via Lnk1e in /usr/software/gaussian/g09.revA02/l401.exe at Sun Jan 31 16:13:55 2010 I have never come across this error nor can I find any online info on it, so I cannot figure out how to diagnose it. The analogous ECPs for Nd, Eu, Tb and Dy (all trivalent) work just fine, and I get the same error using G09's built-in ECP or pasting it in directly from the Stuttgart web site. Trying it on G03 (revE) results in this error: Odd number of core electrons in MinBas. Error termination via Lnk1e in /usr/software/gaussian/g03_64.RevE01/g03/l401.exe at Sun Jan 31 17:11:44 2010 Which is obvious but not very informative. Representative simple input: #p b3lyp/gen nosymm pseudo=read int=ultrafinegrid large core gaussian built-in 3 1 Gd 0.0 0.0 0.0 Gd 0 MWB53 **** Gd 0 MWB53 Any info anyone might have on this would be greatly appreciated. Best regards, Jamin Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink-x-berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu From owner-chemistry@ccl.net Fri Feb 5 14:41:01 2010 From: "Andrew Voronkov drugdesign|*|yandex.ru" To: CCL Subject: CCL: IMI call 2009 Open pharmacological space Message-Id: <-41181-100205113429-31397-n8wt7cEuNgfDMtna2vqdeQ]^[server.ccl.net> X-Original-From: Andrew Voronkov Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Fri, 05 Feb 2010 19:33:59 +0300 MIME-Version: 1.0 Sent to CCL by: Andrew Voronkov [drugdesign a yandex.ru] Dear CCL users, Does anyone participate in IMI 2009 Call 2, the topic of the call is "Open pharmacological space": http://www.imi.europa.eu/calls-02_en.html The description of the call is on Page 51 of PDF here: http://www.imi.europa.eu/docs/imi-ju-2009-call-topics-14092009_en.pdf There is curently consortium of 7 european organizations formed. It would be nice to get more participants from Europe, which can participate in letter of interest expression. Sincerely yours, Andrey Voronkov From owner-chemistry@ccl.net Fri Feb 5 19:21:01 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim]^[compchem.net" To: CCL Subject: CCL:G: G09 problem with large-core SD ECP (MWB53 for Gd) Message-Id: <-41182-100205173221-12987-qg8k9Ry9dySwVVTKSBKMWA[a]server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=0016363ba59f6f7afb047ee20562 Date: Fri, 5 Feb 2010 14:32:05 -0800 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim#,#compchem.net] --0016363ba59f6f7afb047ee20562 Content-Type: text/plain; charset=ISO-8859-1 Dear Jamin The problem backs to the multiplicity of your ion. The Gd3+ ion CAN'T be singlet. If you run the same job with 3 as charge and 2 as multiplicity, your job will be completed without any complains. Sincerely; M. Ibrahim On Fri, Feb 5, 2010 at 10:33 AM, Jamin Krinsky jamink++berkeley.edu < owner-chemistry-*-ccl.net> wrote: > > Sent to CCL by: "Jamin Krinsky" [jamink _ berkeley.edu] > I'm trying to use the large core MWB53 ECP and accompanying basis for > Gd(+3) in Gaussian 09 and I'm getting the following error during initial > guess generation (and the job dies): > > Fell through 30 in IdenVS. > Error termination via Lnk1e in /usr/software/gaussian/g09.revA02/l401.exe > at Sun Jan 31 16:13:55 2010 > > I have never come across this error nor can I find any online info on it, > so I cannot figure out how to diagnose it. The analogous ECPs for Nd, Eu, Tb > and Dy (all trivalent) work just fine, and I get the same error using G09's > built-in ECP or pasting it in directly from the Stuttgart web site. > > Trying it on G03 (revE) results in this error: > > Odd number of core electrons in MinBas. > Error termination via Lnk1e in > /usr/software/gaussian/g03_64.RevE01/g03/l401.exe at Sun Jan 31 17:11:44 > 2010 > > Which is obvious but not very informative. > > Representative simple input: > > #p b3lyp/gen nosymm pseudo=read int=ultrafinegrid > > large core gaussian built-in > > 3 1 > Gd 0.0 0.0 0.0 > > Gd 0 > MWB53 > **** > > Gd 0 > MWB53 > > Any info anyone might have on this would be greatly appreciated. > > Best regards, > Jamin > > Jamin L Krinsky, Ph.D. > Molecular Graphics and Computation Facility > 175 Tan Hall, University of California, Berkeley, CA 94720 > jamink::berkeley.edu, 510-643-0616 > http://glab.cchem.berkeley.edu> > > -- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim-*-compchem.net Website: www.compchem.net Fax No.: +20862342601 --0016363ba59f6f7afb047ee20562 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear=A0Jamin
The problem backs to the multiplicity of your ion. The Gd3= + ion CAN'T be singlet.
If you run the same job with 3 as cha= rge and 2 as multiplicity, your job will be completed without any complains= .
Sincerely;
M. Ibrahim

On F= ri, Feb 5, 2010 at 10:33 AM, Jamin Krinsky jamink++berkeley.edu <owner-chemistry-*-ccl.net> wrote:

Sent to CCL by: "Jamin =A0Krinsky" [jamink _ berkeley.edu]
I'm trying to use the large core MWB53 ECP and accompanying basis for G= d(+3) in Gaussian 09 and I'm getting the following error during initial= guess generation (and the job dies):

Fell through 30 in IdenVS.
=A0Error termination via Lnk1e in /usr/software/gaussian/g09.revA02/l401.ex= e at Sun Jan 31 16:13:55 2010

I have never come across this error nor can I find any online info on it, s= o I cannot figure out how to diagnose it. The analogous ECPs for Nd, Eu, Tb= and Dy (all trivalent) work just fine, and I get the same error using G09&= #39;s built-in ECP or pasting it in directly from the Stuttgart web site.
Trying it on G03 (revE) results in this error:

Odd number of core electrons in MinBas.
=A0Error termination via Lnk1e in /usr/software/gaussian/g03_64.RevE01/g03/= l401.exe at Sun Jan 31 17:11:44 2010

Which is obvious but not very informative.

Representative simple input:

#p b3lyp/gen nosymm pseudo=3Dread int=3Dultrafinegrid

large core gaussian built-in

3 1
Gd =A00.0 0.0 0.0

Gd 0
MWB53
****

Gd 0
MWB53

Any info anyone might have on this would be greatly appreciated.

Best regards,
Jamin

Jamin L Krinsky, Ph.D.
Molecular Graphics and Computation Facility
175 Tan Hall, University of California, Berkeley, CA 94720
jamink::berkeley.edu,= 510-643-0616
http://glab.cc= hem.berkeley.edu



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--
=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0Mahmoud A. A. Ibrahim =A0 =A0 =A0 =A0
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Current Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0The Universi= ty of Manchester,
=A0 =A0 =A0 =A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Faculty o= f Science,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Minia Univers= ity,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia 61519,
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Egypt.

= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Contact Information
=A0 =A0 =A0= =A0 =A0 Email: m.ibrahim-*-compche= m.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0Website: ww= w.compchem.net
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Fax No.: +208623= 42601
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