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Dear Dimitri, Ibrahim and Jamin I haven't worked before on
Gadolinium, but according to the electronic configuration of Gd ([Xe] 4f7 5d1
6S2), the electronic configuration of Gd3+ is [Xe] 4f7 [NOT 4p 4s as Dimitri
suggested) (Reference: The physics of metals and metallography Vol.
102 Suppl. 1 2006).
So, Ibrahim suggestion about the multiplicity of Gd3+ couldn't be
singlet is correct. May I be confused, so any declaration would be
appreciated. S. Bill --- On Sat, 6/2/10, Jamin Krinsky
jamink(a)berkeley.edu <owner-chemistry,ccl.net> wrote:
From: Jamin Krinsky jamink(a)berkeley.edu
<owner-chemistry,http://ccl.net" target="_blank">ccl.net>
Subject: CCL:G: G09 problem with large-core SD ECP
(MWB53 for Gd)
To: "Bill, S. H. " <s_bill36,yahoo.co.uk>
Date: Saturday,
6 February, 2010, 21:26
Dear Dimitri and Ibrahim, Dimitri is
correct in that with these ECPs the trivalent ion is a singlet. Gaussian help
got back to me and it turns out that, for G09 at least, the problem is with the
Harris guess not being able to handle an odd number of core electrons (why it
works with Nd I still don't know. Below is the explanation and work-around
proposed by Fernando:
If you proceed with this ECP then you will need to use
"guess=core", instead of the default (Harris), when having an odd
number
of core electrons. Note also that, at each geometry optimization step,
the initial guess for the wavefunction is generated using a combination
of the SCF solution in previous optimization step with a guess from the
Harris functional. If find the same problem in a geometry optimization
when it reaches the second step, then try to force the use of
"guess=core" at each geometry optimization step with: guess=(core,always)
Another
possibility could be to use "guess=core" for a single point
calculation
and force the program to always read the guess from the checkpoint file
("IOp(4/5=1)"). For instance:
%chk=gd.chk #p scf=tight
b3lyp/genecp guess=core
Title Card Required
3
1 <Geometry
specification>
H C O S 0 6-31g
<-- Basis set specification for other
elements ****
Gd 0 mwb53 <-- Basis set specification for
Gd ****
Gd
0 mwb53
<-- ECP
specification for Gd
--link1-- %chk=gd.chk #p opt
b3lyp checkbas geom=check iop(4/5=1)
Title Card Required
3
1
Thanks much for your
input.
Jamin
On Sat, Feb 6,
2010 at 6:29 AM, Dimitri Cavalcanti dimitricavalcanti^-^ gmail.com <owner-chemistry%ccl.net> wrote:
Sent to CCL by: Dimitri Cavalcanti [dimitricavalcanti#%#gmail.com]
Dear Jamin and Ibrahim
I don't know if the behave is the same, but when i try to use
the
large core pseudo potentials for actinides 3+ ions in gaussian03 the
calculations don't go because the odd number of electrons in the ECP,
so i think that happens the same for the lanthanides. In the
gaussian's manual is said that since the rev C.01 the use of this ECPs
is possible, but i can't use it without the keyword iop(4/5=2) (a
bypass that makes gaussian ignore the odd number and runs the
calculation, but takes much more time).
About the multiplicity, there is no problem with that, using the
53MWB for the 3+ oxidation states the valence electrons will be the 4s
and 4p orbtials, that are closed shell. And about the gaussian 09 i
can't help, i don't use it yet, but the link401 is the one who
generate the initial MOs, so i think that you have problems with the
basis set, try put the basis set explicity, and the ECP and see what
happens, or remove the keyword "int=ultrafinegrid".
Good luck and have a nice weekend.
The use of the 53MWB pseudopotential for gadolinium in gaussian03
2010/2/5 Mahmoud A. A. Ibrahim m.ibrahim]^[compchem.net
<owner-chemistry**ccl.net>:
> 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
>>
>>
>>
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>
>
>
> --
> 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
>
--
Dimitri de Pinho Cavalcanti
Departamento de Química Fundamental - UFPE - Br
+55 81 2126-8447
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-- 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
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