From chemistry-request@ccl.net Tue Jun 28 22:22:31 2005
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From: Victor Nemykin <victor_nemykin{at}yahoo.com>
Subject: Re: CCL:g-tensor
To: chemistry{at}ccl.net
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Hello Pablo:
Gaussian 03 can do this. Just include NMR keyword into the command
line.
Best,
Victor

--- Pablo Albores <albores{at}qi.fcen.uba.ar> wrote:

> Hi,
> 
> I would like to know if it is possible to calculate g-tensors with 
> Gaussian98 or 03.
> 
> Thanks for your time!
> Lic. Pablo Alboris
> 
> INQUIMAE-FCEyN-UBA-ARGENTINA
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From chemistry-request@ccl.net Wed Jun 29 07:48:31 2005
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Hello all,

I am currently trying out the BOMD routine in Gaussian03 on some radical 
structures. Presumably (i hope), this routine allows an insight in the 
dynamics of a radical at different temperatures.
However, I would like to introduce some constraints (e.g. fixed bond 
angles). I've already tried the Geom=Modredundant option or adding a -1 
parameter in the molecule specification, but both methods seem to be 
ignored.

Does someone has any idea of how to constrain a molecular system in 
these calculations?

Any help is more than welcome and I will summarize my responses.

Sincerely,
Ewald Pauwels.

-- 
Dr. Ewald Pauwels
Centre for Molecular Modelling
Laboratory of Theoretical Physics
Ghent University
Proeftuinstraat 86
B-9000 Gent
Belgium
ewald.pauwels _+_ UGent.be
+32 9 264 65 76



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From chemistry-request@ccl.net Wed Jun 29 07:49:15 2005
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Hi CCLers,

I'm trying to sqeeze the most performance out of a big SMP enclosure and
I was wondering if anybody had any advice about what the max. shared
memory segment size should be.  I've heard some advice that I should
just set it to equal the entire memory complement of the enclosure
(30GB), but I've also heard smaller numbers.  I make a lot of use of
MolPro, but I also run other Quantum. Chem. software as well, and I
imagine the concerns are common to many QC calculations.  Does anybody
have advice or can you point me in the direction of somewhere to find out?

Cheers,

Seth

ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms

Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 _+_ uq.edu.au
Web: www.ccms.uq.edu.au 

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Hello,

I'm trying to study the energetics of proton transfer in hydrogen-bonded=20
systems using ab initio methods.=20
For any H-bond pair X-H -----Y-Z (where the proton on X-H is hydrogen-bonde=
d=20
to Y on Y-Z), when I do an optimization of the structure, is there a way in=
=20
Gaussian, by which I can ensure that the proton stays explicitly bonded to=
=20
X, so that it doesnt travel too far afield and bond to Y.

Further, if I do want the proton to bond to Y but remain H-bonded to X- (-X=
=20
------ H-Y-Z), how can I optimize this configuration.

Essentially, I wish to have some control over where the proton is (without=
=20
really freezing the proton coordinate entirely), and then perform the=20
optimizations. Any suggestions are appreciated.

Thanks,
Pradyumna

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Hello,<br>
<br>
I'm trying to study the energetics of proton transfer in hydrogen-bonded sy=
stems using ab initio methods. <br>
For any H-bond pair X-H -----Y-Z&nbsp; (where the proton on X-H is
hydrogen-bonded to Y on Y-Z), when I do an optimization of the
structure, is there a way in Gaussian, by which I can ensure that the
proton stays explicitly bonded to X, so that it doesnt travel too far
afield and bond to Y.<br>
<br>
Further, if I do want the proton to bond to Y but remain H-bonded to
X-&nbsp; (-X ------ H-Y-Z), how can I optimize this configuration.<br>
<br>
Essentially, I wish to have some control over where the proton is
(without really freezing the proton coordinate entirely), and then
perform the optimizations. Any suggestions are appreciated.<br>
<br>
Thanks,<br>
Pradyumna<br>

------=_Part_1712_23645721.1120037714935--


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For the hypothetical XH---YZ system in a Gaussian optimization, if the H 
does indeed ultimately bond to Y, then you truly did not have a 
hydrogen-bonded system in the first place. The reverse situation is true 
as well.

Kerwin 



Pradyumna Shaakuntal Singh <pradyumna.singh %x% gmail.com> 
Sent by: "Computational Chemistry List" <chemistry-request %x% ccl.net>
06/29/05 05:35 AM
Please respond to
chemistry %x% ccl.net


To
chemistry %x% ccl.net
cc

Subject
CCL:Hydrogen-Bond in Gaussian






Hello,

I'm trying to study the energetics of proton transfer in hydrogen-bonded 
systems using ab initio methods. 
For any H-bond pair X-H -----Y-Z  (where the proton on X-H is 
hydrogen-bonded to Y on Y-Z), when I do an optimization of the structure, 
is there a way in Gaussian, by which I can ensure that the proton stays 
explicitly bonded to X, so that it doesnt travel too far afield and bond 
to Y.

Further, if I do want the proton to bond to Y but remain H-bonded to X- 
(-X ------ H-Y-Z), how can I optimize this configuration.

Essentially, I wish to have some control over where the proton is (without 
really freezing the proton coordinate entirely), and then perform the 
optimizations. Any suggestions are appreciated.

Thanks,
Pradyumna



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<br><font size=2 face="Courier">For the hypothetical XH---YZ system in
a Gaussian optimization, if the H does indeed ultimately bond to Y, then
you truly did not have a hydrogen-bonded system in the first place. The
reverse situation is true as well.</font>
<br>
<br><font size=2 face="Courier">Kerwin </font>
<br>
<br>
<br>
<table width=100%>
<tr valign=top>
<td width=40%><font size=1 face="sans-serif"><b>Pradyumna Shaakuntal Singh
&lt;pradyumna.singh %x% gmail.com&gt;</b> </font>
<br><font size=1 face="sans-serif">Sent by: &quot;Computational Chemistry
List&quot; &lt;chemistry-request %x% ccl.net&gt;</font>
<p><font size=1 face="sans-serif">06/29/05 05:35 AM</font>
<table border>
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<div align=center><font size=1 face="sans-serif">Please respond to<br>
chemistry %x% ccl.net</font></div></table>
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<div align=right><font size=1 face="sans-serif">Subject</font></div>
<td valign=top><font size=1 face="sans-serif">CCL:Hydrogen-Bond in Gaussian</font></table>
<br>
<table>
<tr valign=top>
<td>
<td></table>
<br></table>
<br>
<br>
<br><font size=3>Hello,<br>
<br>
I'm trying to study the energetics of proton transfer in hydrogen-bonded
systems using ab initio methods. <br>
For any H-bond pair X-H -----Y-Z &nbsp;(where the proton on X-H is hydrogen-bonded
to Y on Y-Z), when I do an optimization of the structure, is there a way
in Gaussian, by which I can ensure that the proton stays explicitly bonded
to X, so that it doesnt travel too far afield and bond to Y.<br>
<br>
Further, if I do want the proton to bond to Y but remain H-bonded to X-
&nbsp;(-X ------ H-Y-Z), how can I optimize this configuration.<br>
<br>
Essentially, I wish to have some control over where the proton is (without
really freezing the proton coordinate entirely), and then perform the optimizations.
Any suggestions are appreciated.<br>
<br>
Thanks,<br>
Pradyumna</font>
<br>
<p> <font face=3D"Arial,Helvetica" size=3D-1>

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From chemistry-request@ccl.net Wed Jun 29 14:20:43 2005
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Date: Wed, 29 Jun 2005 18:21:18 +0100
From: "Dr. Peter Bladon" <cbas25 :: strath.ac.uk>
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Subject: Re: CCL:SUMMARY - Software for combinatorial generation of structures
References: <4971.200.165.141.250.1119920416.squirrel :: mercury.chem.pitt.edu>
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Dear Gustavo,

I have been following with some interest the discussions you have been 
having in CCL
with regard to generating structures combinatorially.  I was pleased to 
see that you
have considered AUTOBUILD but I can understand that there could be 
problems in conversion
> from the IRIX platform to LINUX.

However, I have risen to the challenge and there is now a version of 
this program for LINUX.
It is present as a gzipped tar file on my (anonymous ftp) file server at:
    81.178.7.83  in the directory pub/interchem_linux_programs
and you are welcome to download it and try it out.

There were not many real problems in the porting, but I have taken the 
opportunity to
cast the program as a Fortran-90 version.  (g77 will take care of these 
modifications).

Yours sincerely

Peter Bladon


 

>  
>

--------------060909040607010808040204
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Content-Transfer-Encoding: 7bit

<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
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</head>
<body bgcolor="#ffffff" text="#000000">
<font size="+1"><tt>Dear Gustavo,<br>
<br>
I have been following with some interest the discussions you have been
having in CCL<br>
with regard to generating structures combinatorially.&nbsp; I was pleased to
see that you<br>
have considered AUTOBUILD but I can understand that there could be
problems in conversion<br>
> from the IRIX platform to LINUX.<br>
<br>
However, I have risen to the challenge and there is now a version of
this program for LINUX.<br>
It is present as a gzipped tar file on my (anonymous ftp) file server
at:<br>
&nbsp;&nbsp;&nbsp; 81.178.7.83&nbsp; in the directory pub/interchem_linux_programs<br>
and you are welcome to download it and try it out.<br>
<br>
There were not many real problems in the porting, but I have taken the
opportunity to<br>
cast the program as a Fortran-90 version.&nbsp; (g77 will take care of these
modifications).<br>
<br>
Yours sincerely<br>
<br>
Peter Bladon<br>
<br>
<br>
</tt></font>&nbsp;
<blockquote
 cite="mid4971.200.165.141.250.1119920416.squirrel :: mercury.chem.pitt.edu"
 type="cite">
  <pre wrap="">
  </pre>
</blockquote>
</body>
</html>

--------------060909040607010808040204--



From chemistry-request@ccl.net Wed Jun 29 12:44:39 2005
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To: chemistry #%# ccl.net
Subject: Re: CCL:Hydrogen-Bond in Gaussian
References: <20050622094046.65369.qmail #%# web86901.mail.ukl.yahoo.com>	 <42BA6CB4.3090707 #%# cosmologic.de> <755a1e3b050629023528b0a3e4 #%# mail.gmail.com>
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2005 June 29

Hello,

Can't you use the constraints or freeze option in Gaussian (see the 
manual) to fix the X-H and/or H-Y distance while the other geometric 
parameters are optimized?
There is also the possibility of a scan, in which one or two distances 
are varied, giving a table from which a 2D or 3D potential energy 
(energy vs. geometry; constrained or relaxed) surface can be plotted.

EL
====================


Pradyumna Shaakuntal Singh wrote:

> Hello,
>
> I'm trying to study the energetics of proton transfer in 
> hydrogen-bonded systems using ab initio methods.
> For any H-bond pair X-H -----Y-Z  (where the proton on X-H is 
> hydrogen-bonded to Y on Y-Z), when I do an optimization of the 
> structure, is there a way in Gaussian, by which I can ensure that the 
> proton stays explicitly bonded to X, so that it doesnt travel too far 
> afield and bond to Y.
>
> Further, if I do want the proton to bond to Y but remain H-bonded to 
> X-  (-X ------ H-Y-Z), how can I optimize this configuration.
>
> Essentially, I wish to have some control over where the proton is 
> (without really freezing the proton coordinate entirely), and then 
> perform the optimizations. Any suggestions are appreciated.
>
> Thanks,
> Pradyumna





From chemistry-request@ccl.net Wed Jun 29 16:49:53 2005
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Date: Wed, 29 Jun 2005 21:49:43 +0100
From: Laurence Cuffe <Laurence.Cuffe :a: ucd.ie>
Subject: Re: CCL:Hydrogen-Bond in Gaussian
To: chemistry :a: ccl.net
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----- Original Message -----
From: Pradyumna Shaakuntal Singh <pradyumna.singh :a: gmail.com>
Date: Wednesday, June 29, 2005 10:35 am
Subject: CCL:Hydrogen-Bond in Gaussian

> Hello,
> 
Hmm. I wonder would it be interesting to perform a relaxed potential 
energy scan where
what was being varied was the distance X-H. As you move H further from 
X you will probably see Y come closer and perhaps bond to H.  
All the best, 
Dr Laurence Cuffe
> I'm trying to study the energetics of proton transfer in hydrogen-
> bonded 
> systems using ab initio methods. 
> For any H-bond pair X-H -----Y-Z (where the proton on X-H is 
> hydrogen-bonded 
> to Y on Y-Z), when I do an optimization of the structure, is there 
> a way in 
> Gaussian, by which I can ensure that the proton stays explicitly 
> bonded to 
> X, so that it doesnt travel too far afield and bond to Y.
> 
> Further, if I do want the proton to bond to Y but remain H-bonded 
> to X- (-X 
> ------ H-Y-Z), how can I optimize this configuration.
> 
> Essentially, I wish to have some control over where the proton is 
> (without 
> really freezing the proton coordinate entirely), and then perform 
> the 
> optimizations. Any suggestions are appreciated.
> 
> Thanks,
> Pradyumna
> 

From chemistry-request@ccl.net Wed Jun 29 16:41:42 2005
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Subject: RE: Hydrogen-Bond in Gaussian
Date: Wed, 29 Jun 2005 16:40:55 -0400
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Pradyumna,
=20
If there are two minima X-H ... Y-Z and X ... H-Y-Z then this shouldn't =
be difficult, just make sure to start with a good starting geomettry.
=20
IF there is only one minimum with the H somewhere in the middle, X .. H =
.. Y-Z, then for most purposes you just go ahead and calculate that one =
minimum geometry and don't try to distinguish X-H ... Y-Z and X ... =
H-Y-Z.
 =20
--David Shobe, Ph.D., M.L.S.=20
S=FCd-Chemie, Inc.=20
phone (502) 634-7409=20
fax (502) 634-7724=20

Don't bother flaming me: I'm behind a firewall.=20


  _____ =20

From: Computational Chemistry List [mailto:chemistry-request-.at.-ccl.net] On =
Behalf Of Pradyumna Shaakuntal Singh
Sent: Wednesday, June 29, 2005 5:35 AM
To: chemistry-.at.-ccl.net
Subject: CCL:Hydrogen-Bond in Gaussian


Hello,

I'm trying to study the energetics of proton transfer in hydrogen-bonded =
systems using ab initio methods.=20
For any H-bond pair X-H -----Y-Z  (where the proton on X-H is =
hydrogen-bonded to Y on Y-Z), when I do an optimization of the =
structure, is there a way in Gaussian, by which I can ensure that the =
proton stays explicitly bonded to X, so that it doesnt travel too far =
afield and bond to Y.

Further, if I do want the proton to bond to Y but remain H-bonded to X-  =
(-X ------ H-Y-Z), how can I optimize this configuration.

Essentially, I wish to have some control over where the proton is =
(without really freezing the proton coordinate entirely), and then =
perform the optimizations. Any suggestions are appreciated.

Thanks,
Pradyumna


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	charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=3DContent-Type content=3D"text/html; =
charset=3Diso-8859-1">
<META content=3D"MSHTML 6.00.2800.1498" name=3DGENERATOR></HEAD>
<BODY>
<DIV dir=3Dltr align=3Dleft>Pradyumna<SPAN =
class=3D786152720-29062005>,</SPAN></DIV>
<DIV dir=3Dltr align=3Dleft><SPAN =
class=3D786152720-29062005></SPAN>&nbsp;</DIV>
<DIV dir=3Dltr align=3Dleft><SPAN class=3D786152720-29062005><FONT =
face=3DArial=20
size=3D2>If there are two minima X-H ... Y-Z and X ... H-Y-Z then this =
shouldn't=20
be difficult, just make sure to start with a good starting=20
geomettry.</FONT></SPAN></DIV>
<DIV dir=3Dltr align=3Dleft><SPAN class=3D786152720-29062005><FONT =
face=3DArial=20
size=3D2></FONT></SPAN>&nbsp;</DIV>
<DIV dir=3Dltr align=3Dleft><SPAN class=3D786152720-29062005><FONT =
face=3DArial=20
size=3D2>IF there is only one minimum with the H somewhere in the =
middle, X .. H=20
.. Y-Z, then for most purposes you just go ahead and calculate that one =
minimum=20
geometry and don't try to distinguish X-H ... Y-Z and X ...=20
H-Y-Z.</FONT></SPAN></DIV>
<DIV dir=3Dltr align=3Dleft><SPAN class=3D786152720-29062005><FONT =
face=3DArial=20
size=3D2>&nbsp; </FONT></SPAN></DIV>
<DIV dir=3Dltr align=3Dleft><SPAN class=3D786152720-29062005><FONT =
face=3DArial=20
size=3D2>--David Shobe, Ph.D., M.L.S.</FONT> <BR><FONT face=3DArial=20
size=3D2>S=FCd-Chemie, Inc.</FONT> <BR><FONT face=3DArial size=3D2>phone =
(502)=20
634-7409</FONT> <BR><FONT face=3DArial size=3D2>fax (502) =
634-7724</FONT> </DIV>
<DIV dir=3Dltr align=3Dleft>
<P><FONT face=3DArial size=3D2>Don't bother flaming me: I'm behind a=20
firewall.</FONT> </P></SPAN></DIV><BR>
<DIV class=3DOutlookMessageHeader lang=3Den-us dir=3Dltr align=3Dleft>
<HR tabIndex=3D-1>
<FONT face=3DTahoma size=3D2><B>From:</B> Computational Chemistry List=20
[mailto:chemistry-request-.at.-ccl.net] <B>On Behalf Of </B>Pradyumna =
Shaakuntal=20
Singh<BR><B>Sent:</B> Wednesday, June 29, 2005 5:35 AM<BR><B>To:</B>=20
chemistry-.at.-ccl.net<BR><B>Subject:</B> CCL:Hydrogen-Bond in=20
Gaussian<BR></FONT><BR></DIV>
<DIV></DIV>Hello,<BR><BR>I'm trying to study the energetics of proton =
transfer=20
in hydrogen-bonded systems using ab initio methods. <BR>For any H-bond =
pair X-H=20
-----Y-Z&nbsp; (where the proton on X-H is hydrogen-bonded to Y on Y-Z), =
when I=20
do an optimization of the structure, is there a way in Gaussian, by =
which I can=20
ensure that the proton stays explicitly bonded to X, so that it doesnt =
travel=20
too far afield and bond to Y.<BR><BR>Further, if I do want the proton to =
bond to=20
Y but remain H-bonded to X-&nbsp; (-X ------ H-Y-Z), how can I optimize =
this=20
configuration.<BR><BR>Essentially, I wish to have some control over =
where the=20
proton is (without really freezing the proton coordinate entirely), and =
then=20
perform the optimizations. Any suggestions are=20
appreciated.<BR><BR>Thanks,<BR>Pradyumna<BR></BODY></HTML>

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From chemistry-request@ccl.net Wed Jun 29 19:47:51 2005
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Date: Wed, 29 Jun 2005 21:19:50 +0200
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Hi CCLers!

I pretend to perform a calculation of huge polybenzenoid hidrocarbons but I
have no experience on semiempirical calculations. At first, I have tried am1
but I haven't succeeded converging the structures. Is there any other 
semiempirical
method suitable for such systems?
Thanks in advance,
Eduard

-- 

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