From owner-chemistry@ccl.net Fri Dec  7 01:20:00 2012
From: "Jacopo Sgrignani sgrigna- -gmail.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: Heme Cofactor
Message-Id: <-47979-121207011300-24952-eKs0HrPPeKh2L1eJ1ZBKBA{}server.ccl.net>
X-Original-From: Jacopo Sgrignani <sgrigna=-=gmail.com>
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Sent to CCL by: Jacopo Sgrignani [sgrigna^_^gmail.com]
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Dear Norberto
Are you sure about the charge and the protonation of heme?
Why +2?

Regards

Jacopo
Il giorno 07/dic/2012 01:18, "Norberto Monteiro norbertokv!^!gmail.com" <
owner-chemistry]|[ccl.net> ha scritto:

>
> Sent to CCL by: "Norberto  Monteiro" [norbertokv~!~gmail.com]
> Dear Subscribers,
> I have a doubt about the heme cofactor. I tried to optimize it using
> B3LYP/6-311++g(d,p), and charge +2 and had no success. The basis set is
> right? There is another kind of base I can use to optimize their geometry?>
>
>

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<p>Dear Norberto<br>
Are you sure about the charge and the protonation of heme?<br>
Why +2?</p>
<p>Regards</p>
<p>Jacopo</p>
<div class=3D"gmail_quote">Il giorno 07/dic/2012 01:18, &quot;Norberto Mont=
eiro norbertokv!^!<a href=3D"http://gmail.com">gmail.com</a>&quot; &lt;<a h=
ref=3D"mailto:owner-chemistry]|[ccl.net">owner-chemistry]|[ccl.net</a>&gt; ha s=
critto:<br type=3D"attribution">
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;Norberto =A0Monteiro&quot; [norbertokv~!~<a href=3D"h=
ttp://gmail.com" target=3D"_blank">gmail.com</a>]<br>
Dear Subscribers,<br>
I have a doubt about the heme cofactor. I tried to optimize it using B3LYP/=
6-311++g(d,p), and charge +2 and had no success. The basis set is right? Th=
ere is another kind of base I can use to optimize their geometry?<br>
<br>
<br>
<br>
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From owner-chemistry@ccl.net Fri Dec  7 09:01:00 2012
From: "Johannes Johansson johjo76||gmail.com" <owner-chemistry~!~server.ccl.net>
To: CCL
Subject: CCL: Heme Cofactor
Message-Id: <-47980-121207025100-26250-Mn3ln44Y9vcWGnItmc3WoQ~!~server.ccl.net>
X-Original-From: Johannes Johansson <johjo76=gmail.com>
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Sent to CCL by: Johannes Johansson [johjo76,gmail.com]
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Dear Norberto,

two questions:

1) Why protonation state +2? The doubly deprotonated porphine ligand in
heme and other metal-porphine complexes has charge -2, which makes (for
example) a Fe(II)-porphine complex electrically neutral. Maybe you are
trying to model porphine under acidic conditions, a doubly protonated state?

2) Concerning the basis set. The normal procedure would be to use 6-31G or
6-31+G(d) for geometry optimization, and then to use 6-311++G(d,p) for
single point calculation of the energy. Optimization at
the 6-311++G(d,p) level is computationally "expensive" (large no basis
functions, SCF convergence problems) and typically it does not have any
significance for neither geometry nor final energies, as long as the
energies are calculated at the 6-311++G(d,p) level on a 6-31+G(d) geometry.

Good luck! *Johannes*

-- 
Adam Johannes Johansson
Ph.D., M.Sc.
Linkedin: http://se.linkedin.com/pub/adam-johannes-johansson/22/209/395
**************************************************************************************
Read the biography: Inga Fischer-Hjalmars (1918-2008) - Swedish Pharmacist,
Humanist and Pioneer Quantum Chemist:
http://pubs.acs.org/doi/abs/10.1021/ed300024g
**************************************************************************************

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Dear Norberto,<div><br></div><div>two questions:</div><div><br></div><div>1=
) Why protonation state +2? The doubly deprotonated porphine ligand in heme=
 and other metal-porphine complexes has charge -2, which makes (for example=
) a Fe(II)-porphine complex electrically neutral. Maybe you are trying to m=
odel porphine under acidic conditions, a doubly protonated state?<br>
<br></div><div>2) Concerning the basis set. The normal procedure would be t=
o use 6-31G or 6-31+G(d) for geometry optimization, and then to use 6-311++=
G(d,p) for single point calculation of the energy. Optimization at the=C2=
=A06-311++G(d,p)=C2=A0level is computationally &quot;expensive&quot; (large=
 no basis functions, SCF convergence problems) and typically it does not ha=
ve any significance for neither geometry nor final energies, as long as the=
 energies are calculated at the=C2=A06-311++G(d,p) level on a=C2=A06-31+G(d=
) geometry.</div>
<div><br></div><div>Good luck! <i>Johannes</i></div><div><div><br></div>-- =
<br>Adam Johannes Johansson<br>Ph.D., M.Sc.<br>Linkedin: <a href=3D"http://=
se.linkedin.com/pub/adam-johannes-johansson/22/209/395" target=3D"_blank">h=
ttp://se.linkedin.com/pub/adam-johannes-johansson/22/209/395</a><br>
***************************************************************************=
***********<br>Read the biography: Inga Fischer-Hjalmars (1918-2008) - Swed=
ish Pharmacist, Humanist and Pioneer Quantum Chemist: <a href=3D"http://pub=
s.acs.org/doi/abs/10.1021/ed300024g" target=3D"_blank">http://pubs.acs.org/=
doi/abs/10.1021/ed300024g</a><br>
***************************************************************************=
***********<br><br><br><br><br><br>
</div>

--bcaec51f96c381c93004d03e79e3--


From owner-chemistry@ccl.net Fri Dec  7 16:44:00 2012
From: "Ivo Jacobs jacobs.ivo._._.gmail.com" <owner-chemistry_._server.ccl.net>
To: CCL
Subject: CCL:G: Strange energies for Gaussian IRC calculation
Message-Id: <-47981-121207153718-1704-hTitDK8LdE2528rtmp+xtg_._server.ccl.net>
X-Original-From: Ivo Jacobs <jacobs.ivo#,#gmail.com>
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Sent to CCL by: Ivo Jacobs [jacobs.ivo.~~.gmail.com]
Ah, that does the trick.
Must be a bug.
Thanks a lot for the suggestion.

Ivo


On 12/3/12 4:23 PM, Arne Dieckmann adieckma*gmail.com wrote:
> Sent to CCL by: Arne Dieckmann [adieckma * gmail.com]
> Hi,
>
> this is an interesting error. What happens if you specify the basis set and pseudopotential information again in your IRC input and just read the geometry and force constants from your checkpoint file?
>
>
> Cheers,
> Arne
>
>
> On Dec 2, 2012, at 7:59 AM, Ivo Jacobs jacobs.ivo]_[gmail.com <owner-chemistry : ccl.net> wrote:
>
>> Sent to CCL by: Ivo Jacobs [jacobs.ivo,+,gmail.com]
>> Hello all,
>>
>> After some time I had the opportunity to investigate my issue (below) further, and I found that the problem is that the pseudopotential information is not loaded from the checkpoint file whenever I do an IRC calculation. Because of that I basically have a lot more electrons, and my energy becomes completely different. If I add the pseudopotential manually, with pseudo=read, the same happens.
>> Is this a known issue for G03? Is there a way around it?
>>
>> Cheers,
>> Ivo
>>
>>
>> On 11/10/12 9:42 PM, Ivo Jacobs jacobs.ivo^gmail.com wrote:
>>> Sent to CCL by: "Ivo  Jacobs" [jacobs.ivo[a]gmail.com]
>>> Hello,
>>>
>>> I have started to do some IRC calculations with Gaussian '03, but it gives me very strange results.
>>> I have previously located a transition state, done the frequency analysis, and it's a true saddle point, energy is -1706 Hartree. For the IRC calculation, my input looks like this:
>>>
>>> %NProcShared=4
>>> %NProcLinda=1
>>> %mem=2000MB
>>> %chk=checkpnt.chk
>>> #P TEST IRC=(FORWARD,RCFC) B3LYP CHKBASIS GEOM=CHECKPOINT GUESS=READ
>>>
>>> Title
>>>
>>> 0 1
>>>
>>> This initially seems to work very slowly (SCF needs more than 40 cycles to converge, which is much more than I have typically seen before), but more problematically, the energies are wildly different (-3127 Hartree on the first cycle, same order of magnitude for the later ones). If I do a single point energy starting from the original transition state checkpoint file, the SCF finishes in one cycle with -1706 Hartree, so the problem is not in the checkpoint file. I've tried to repeat the IRC calculation with CalcAll or with CalcFC, and this gives the same problem. Also without using "Guess=Read" the same result is obtained. It looks to me like the initial reading of the guess fails for some reason. Anybody any idea what is going on here?
>>>
>>> Thanks in advance,
>>> Ivo Jacobshttp://www.ccl.net/chemistry/sub_unsub.shtml>
>


From owner-chemistry@ccl.net Fri Dec  7 19:48:00 2012
From: "Eric Scerri scerri-.-chem.ucla.edu" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL:G: ISPC meeting 2013
Message-Id: <-47982-121207192354-22865-RCJJW6YIH2T2Zco3kzQUeA * server.ccl.net>
X-Original-From: Eric Scerri <scerri#%#chem.ucla.edu>
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Sent to CCL by: Eric Scerri [scerri]*[chem.ucla.edu]

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The International Society for the Philosophy of Chemistry (ISPC)-Summer =
Symposium 2013 will be held from Wednesday July 31 till Friday August 2, =
2013 in Montevideo, Uruguay. Details to follow.


regards,
eric scerri

________________________________________________________


      =20
ericscerri.com

On Twitter: =20
https://twitter.com/#!/ericscerri











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'Times New Roman'; font-size: 16px; "><font =
color=3D"#000000"><strong><font color=3D"#000000">The International =
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will be held from</font>&nbsp;Wednesday July 31 till Friday August 2, =
2013 in Montevideo, Uruguay. Details to =
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