From chemistry-request@ccl.net Tue Jan 18 18:48:17 2005
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Date: Tue, 18 Jan 2005 15:48:13 -0800 (PST)
From: Minhaj Ghouri <minhajphd_at_yahoo.com>
Subject: CCL: Beryllium in ONIOM, G03 and G98
To: chemistry_at_ccl.net
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Dear all,
 
Has anyone performed ONIOM calculations on Beryllium atoms(either in low level or high levels) in Gaussian 03? It is always giving me an error 
 
"Inconsistency #1 in MMType"
 
Does anybody have any idea about this error? How do I overcome this error?
 
Is running Gaussian 98 ONIOM calculation on Beryllium OK?
 
Thanks in advance for all your answers,
Minhaj.
 


		
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<DIV>
<DIV>Dear all,</DIV>
<DIV>&nbsp;</DIV>
<DIV>Has anyone performed ONIOM calculations on Beryllium atoms(either in low level or high levels)&nbsp;in Gaussian 03? It is always giving me an error </DIV>
<DIV>&nbsp;</DIV>
<DIV>"Inconsistency #1 in MMType"</DIV>
<DIV>&nbsp;</DIV>
<DIV>Does anybody have any idea about this error? How do I overcome this error?</DIV>
<DIV>&nbsp;</DIV>
<DIV>Is running Gaussian 98 ONIOM calculation on Beryllium OK?</DIV>
<DIV>&nbsp;</DIV>
<DIV>Thanks in advance for all your answers,</DIV>
<DIV>Minhaj.</DIV>
<DIV>&nbsp;</DIV></DIV><p>
		<hr size=1>Do you Yahoo!?<br> 
The <a href="http://my.yahoo.com">all-new My Yahoo!</a>   Get yours free! 
 
 
 

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From chemistry-request@ccl.net Tue Jan 18 14:11:01 2005
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Date: Tue, 18 Jan 2005 21:10:59 +0200 (EET)
From: Mikael Johansson <mpjohans^at^pcu.helsinki.fi>
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To: Christophe Biot <cbiot^at^ulb.ac.be>
cc: chemistry^at^ccl.net
Subject: Re: CCL:porphyrin
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Hello Christophe and All!

On Tue, 18 Jan 2005, Christophe Biot wrote:

> I would like to perform an analysis of the geometrical and electronic=20
> structure of some iron-porphyrin derivatives.
>
> Could someone advise me about the method of choice (DFT, HF, MP2...)=20
> for such kind of calculation?
> And also about the basis set (Lanl2dz, LanL2dm, SDD, ...) to use?

DFT is the method of choice here. HF is totally useless (except for=20
producing amusing results :-). MP2 is not very good either, being based on=
=20
the HF reference wave function. Also, the HOMO-LUMO gap in these systems=20
is often also quite small.

The basis set required depends on the property in question. A good general=
=20
starting point would be a polarised double-zeta for all except iron, which=
=20
really could use a polarised triple zeta basis. My experience is mostly=20
with the Ahlrichs bases SVP, TZVP...

I've done some work on the properties of iron porphyrins [1-3]. In [3] the=
=20
performance of DFT was compared to the approximate second order coupled=20
cluster methods, CC2. DFT was better.

Have a nice day,
     Mikael J.
     http://www.helsinki.fi/~mpjohans/

[1] M.P. Johansson, M.R.A. Blomberg, D. Sundholm, M. Wikstr=F6m, "Change in
     electron and spin density upon electron transfer to haem", Biochim.
     Biophys. Acta - Bioenergetics 1553 (2002) 183-187.
[2] M.P. Johansson, D. Sundholm, G. Gerfen, M. Wikstr=F6m, "The Spin
     Distribution in Low-Spin Iron Porphyrins", J. Am. Chem. Soc. 124
     (2002) 11771-11780.
[3] M.P. Johansson, D. Sundholm, "Spin and charge distribution in iron
     porphyrin models: A coupled cluster and density-functional study", J.
     Chem. Phys. 120 (2004) 3229-3236.
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From chemistry-request@ccl.net Wed Jan 19 04:52:49 2005
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Date: Wed, 19 Jan 2005 10:52:44 +0100
From: Demetrios Xenides <Demetrios.Xenides.-at-.uibk.ac.at>
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Wouldn't also be a good idea to see something published (comment or 
another paper) by the guy (Sengen Sun) who has started the discussion? 
If he is so very much determined that the authors have not made an 
important step forward on the (possible) mapping of MOs then his 
comments would be highly appreciated by the "misleaded" scientific 
community.

Cheers
Demetrios

p.s. respect to the people who not only performed a study but they 
published it as well.



>From: Computational Chemistry List on behalf of Sengen Sun
>Sent: Mon 1/17/2005 4:46 PM
>To: chemistry.-at-.ccl.net
>Subject: CCL:orbitals and reality 
>
>
>
>
>I have been asked to make a summary on this year
>discussion on this subject. I received responces from
>10 this year. 3 of them are neutral, 5 agree, and 2
>disagree. I am specially interested in the
>disagreements and therefore post them here. I would
>think the first one might be meaningful. And we will
>have to see.
>
>I would be much happier if Mikael P Johansson and any
>one else could also critisize my earlier postings on
>the List as well :-). Here are two examples:
>
>http://www.ccl.net/cgi-bin/ccl/message.cgi?2003+07+28+001;
>
>http://www.ccl.net/cgi-bin/ccl/message.cgi?2003+06+02+016;
>
>The second disagreement is not specific enough. But I
>will address it later after Mikael P Johansson's next
>message or posting.
>
>Cheers!
>
>Sengen
> 
>--- Mikael P Johansson <mikael.johansson.-at-.helsinki.fi>
>wrote:
>
>
>  
>
>>Well, if it helps, I disagree with you :-) I will
>>write up a "pro-orbital"
>>mail for CCL as soon as my work load permits.
>>
>>Happy New Year,
>>    Mikael J.
>>    http://www.helsinki.fi/~mpjohans/
>>    
>>
>
>  
>
>--- @yahoo.com> wrote:
>
>  
>
>>Hello Dr. Sun,
>>
>>It's interesting to see your posts about that paper.
>>
>>
>>Since I am very busy I have not read the details of
>>the paper. However it
>>looks like what they did in the paper is very
>>important and meaningful.
>>
>>I think they derived some information about the
>>orbital from experiments
>>and data analysis, similar to the X-ray data
>>analysis in some sense. Also
>>they mentioned that the phase component of the wave
>>function is arbitary.
>>Very likely they derived the real part or the
>>imaginative part, or at
>>least some of either.  So it's still very meaningful
>>
>>    
>>
>
>  
>
>
>
>
>
>
>               
>__________________________________
>Do you Yahoo!?
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Wouldn't also be a good idea to see something published (comment or
another paper) by the guy (Sengen Sun) who has started the discussion?
If he is so very much determined that the authors have not made an
important step forward on the (possible) mapping of MOs then his
comments would be highly appreciated by the "misleaded" scientific
community.<br>
<br>
Cheers<br>
Demetrios<br>
<br>
p.s. respect to the people who not only performed a study but they
published it as well.<br>
<br>
<br>
<br>
<blockquote type="cite"
 cite="mid7E64C424A9A62B4592CC505FD28982074A4348.-at-.KC-MAIL6.kc.umkc.edu">
  <pre wrap="">
From: Computational Chemistry List on behalf of Sengen Sun
Sent: Mon 1/17/2005 4:46 PM
To: <a class="moz-txt-link-abbreviated" href="mailto:chemistry.-at-.ccl.net">chemistry.-at-.ccl.net</a>
Subject: CCL:orbitals and reality 




I have been asked to make a summary on this year
discussion on this subject. I received responces from
10 this year. 3 of them are neutral, 5 agree, and 2
disagree. I am specially interested in the
disagreements and therefore post them here. I would
think the first one might be meaningful. And we will
have to see.

I would be much happier if Mikael P Johansson and any
one else could also critisize my earlier postings on
the List as well :-). Here are two examples:

<a class="moz-txt-link-freetext" href="http://www.ccl.net/cgi-bin/ccl/message.cgi?2003+07+28+001">http://www.ccl.net/cgi-bin/ccl/message.cgi?2003+07+28+001</a>;

<a class="moz-txt-link-freetext" href="http://www.ccl.net/cgi-bin/ccl/message.cgi?2003+06+02+016">http://www.ccl.net/cgi-bin/ccl/message.cgi?2003+06+02+016</a>;

The second disagreement is not specific enough. But I
will address it later after Mikael P Johansson's next
message or posting.

Cheers!

Sengen
 
--- Mikael P Johansson <a class="moz-txt-link-rfc2396E" href="mailto:mikael.johansson.-at-.helsinki.fi">&lt;mikael.johansson.-at-.helsinki.fi&gt;</a>
wrote:


  </pre>
  <blockquote type="cite">
    <pre wrap="">Well, if it helps, I disagree with you :-) I will
write up a "pro-orbital"
mail for CCL as soon as my work load permits.

Happy New Year,
    Mikael J.
    <a class="moz-txt-link-freetext" href="http://www.helsinki.fi/~mpjohans/">http://www.helsinki.fi/~mpjohans/</a>
    </pre>
  </blockquote>
  <pre wrap=""><!---->
  </pre>
  <pre wrap=""><!---->--- @yahoo.com&gt; wrote:

  </pre>
  <blockquote type="cite">
    <pre wrap="">Hello Dr. Sun,

It's interesting to see your posts about that paper.


Since I am very busy I have not read the details of
the paper. However it
looks like what they did in the paper is very
important and meaningful.

I think they derived some information about the
orbital from experiments
and data analysis, similar to the X-ray data
analysis in some sense. Also
they mentioned that the phase component of the wave
function is arbitary.
Very likely they derived the real part or the
imaginative part, or at
least some of either.  So it's still very meaningful

    </pre>
  </blockquote>
  <pre wrap=""><!---->
  </pre>
  <pre wrap=""><!---->




               
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