From owner-chemistry@ccl.net Fri Jun  8 01:14:00 2007
From: "Noko Phala nokophala.:.aim.com" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL: yaehmop for windows
Message-Id: <-34439-070607091053-1308-3hQ1sqbLGWEkS64JajNzDQ .. server.ccl.net>
X-Original-From: "Noko Phala" <nokophala .. aim.com>
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Sent to CCL by: "Noko Phala" [nokophala{=}aim.com]


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Hi,
Has any CCL'er managed to run yaehmop under winXP?I need some installation i=
nstructions,cant find them anywhere.I have only used yaehmop on linux and in=
stallatuion was straight foward. Thanks in advance,
Noko

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From owner-chemistry@ccl.net Fri Jun  8 06:17:00 2007
From: "=?ISO-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= truiz a ujaen.es" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL: Basis sets and metals
Message-Id: <-34440-070608061011-28714-CM+jN/Zc8FaWSvYSsaUUrg-*-server.ccl.net>
X-Original-From: =?ISO-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= <truiz###ujaen.es>
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Date: Fri, 08 Jun 2007 11:11:43 +0200
MIME-Version: 1.0


Sent to CCL by: =?ISO-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= [truiz(~)ujaen.es]
Dear all

I'm working on two complexes of  Cu(II) and Hg(II). They're tetradentate 
and the link to the ligands occurs through N and O atoms. The systems 
amounts up to more than 50 atoms each one. I've read the current 
bibliography and I've checked that B3LYP, B3P86 and MP2 are usual 
methods. So I think that B3LYP could do it well  provided the size of 
the system (my computational resources are limited, one proccessor 
xeon-dual core along with 3 MB of memory, per calculation). But what is 
getting me mad is the basis set. It seems to me that there are a lot of 
options, usually people use modified standard basis sets on metals and 
simple ones on the reamining atoms. As for C(II), I've read about 
Wachters basis set, but it looks huge to handle my systems with it. On 
the other hand there some papers that solve that problem with small 
basis sets yielding reasonable results. As regards, the Hg(II) complex I 
was thinking in something as CEP type basis or LANL2DZ. Could any one 
give any clarified  help?

Thanks

Regards

Tomás


From owner-chemistry@ccl.net Fri Jun  8 07:39:01 2007
From: "Pierre Archirel pierre.archirel:+:lcp.u-psud.fr" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL:G: basis set for metals
Message-Id: <-34441-070608072359-25448-FWLMdzf50W7buyiUUMCtIg-$-server.ccl.net>
X-Original-From: "Pierre  Archirel" <pierre.archirel{=}lcp.u-psud.fr>
Date: Fri, 8 Jun 2007 07:23:56 -0400


Sent to CCL by: "Pierre  Archirel" [pierre.archirel|,|lcp.u-psud.fr]
Dear collegue,
I recommand the SDD core pseudo potentials and basis sets for all atoms.
If you have metals and ligands with C, N, O atoms, and if you are using Gaussian, give the following data:

  b3lyp sddall extrabasis 5d

 geometry etc

 C N O 0
 d 1
 0.8
****

 comments:
 1- 5d yields spherical d gaussians
 2- the SDD basis includes no polarisation orbitals. The d gaussian with exponent 0.8 is taken from the Pople 6-31g* basis.


From owner-chemistry@ccl.net Fri Jun  8 08:14:00 2007
From: "Matthias Gottschalk gottschalk~~gfz-potsdam.de" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL:G: post-Hartree claculations, advice needed
Message-Id: <-34442-070608073611-27387-SeJ9tFt3NUkDlIwi70iy1Q---server.ccl.net>
X-Original-From: Matthias Gottschalk <gottschalk|*|gfz-potsdam.de>
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Date: Fri, 8 Jun 2007 10:35:38 +0200
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Sent to CCL by: Matthias Gottschalk [gottschalk-x-gfz-potsdam.de]

--Apple-Mail-9--1026408158
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Dear colleagues

I hope that somebody could give me some advice.
I want to calculate energies for dimers and trimers to extract  
accurate potentials using post Hartree methods (also for "large"  
distances > 5 Angstroms). I intend to do this for closed- and open- 
shell systems (UHF) consisting of simple atoms (in the moment).
Because I am not a computational chemistry specialist I did some  
reading and as a result I concluded that methods like MP4, CCSD and  
QCISD might be appropriate using a basis set like aug-cc-pVQZ might  
be appropriate.
I did success-full calculations for Ar dimers with gaussian g03  
reproducing published results which made me confident. I failed for  
trimers using these evolved methods so long, however (might be due to  
that I have only a 32 bit compiled version and the required real  
memory exceeds 2.2 GB possible with 32 bit, I do have 8 GB, however).  
MP2 trimers with more simple basis sets work, but that might be not  
what I want?

Now my questions are:

1. are the methods described above adequate?
2. which of the many programs available could be recommended to use?

Thanks

Matthias

-- 

Prof. Dr. Matthias Gottschalk
GeoForschungsZentrum
Sektion 4.1
Telegrafenberg
14473 Potsdam
Germany

tel/fax  +49 (0) 331 288-1418/1402



--Apple-Mail-9--1026408158
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	charset=ISO-8859-1

<HTML><BODY style=3D"word-wrap: break-word; -khtml-nbsp-mode: space; =
-khtml-line-break: after-white-space; "><DIV>Dear =
colleagues</DIV><DIV><BR class=3D"khtml-block-placeholder"></DIV><DIV>I =
hope that somebody could give me some advice.</DIV><DIV>I want to =
calculate energies for dimers and trimers to extract accurate potentials =
using post Hartree methods (also for "large" distances &gt; 5 =
Angstroms). I intend to do this for closed- and open-shell systems (UHF) =
consisting of simple atoms (in the moment).</DIV><DIV>Because I am not a =
computational chemistry specialist I did some reading and as a result I =
concluded that methods like MP4, CCSD and QCISD might be appropriate =
using a basis set like aug-cc-pVQZ might be appropriate.</DIV><DIV>I did =
success-full calculations for Ar dimers with gaussian g03 reproducing =
published results which made me confident. I failed for trimers using =
these evolved methods so long, however (might be due to that I have only =
a 32 bit compiled version and the required real memory exceeds 2.2 GB =
possible with 32 bit, I do have 8 GB, however). MP2 trimers with more =
simple basis sets work, but that might be not what I want?</DIV><DIV><BR =
class=3D"khtml-block-placeholder"></DIV><DIV>Now my questions =
are:</DIV><DIV><BR class=3D"khtml-block-placeholder"></DIV><DIV>1. are =
the methods described above adequate?</DIV><DIV>2. which of the many =
programs available could be recommended to use?</DIV><DIV><BR =
class=3D"khtml-block-placeholder"></DIV><DIV>Thanks</DIV><DIV><BR =
class=3D"khtml-block-placeholder"></DIV><DIV>Matthias</DIV><BR><DIV> =
<SPAN class=3D"Apple-style-span" style=3D"border-collapse: separate; =
border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; =
font-size: 12px; font-style: normal; font-variant: normal; font-weight: =
normal; letter-spacing: normal; line-height: normal; text-align: auto; =
-khtml-text-decorations-in-effect: none; text-indent: 0px; =
-apple-text-size-adjust: auto; text-transform: none; orphans: 2; =
white-space: normal; widows: 2; word-spacing: 0px; "><SPAN =
class=3D"Apple-style-span" style=3D"border-collapse: separate; =
border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; =
font-size: 12px; font-style: normal; font-variant: normal; font-weight: =
normal; letter-spacing: normal; line-height: normal; text-align: auto; =
-khtml-text-decorations-in-effect: none; text-indent: 0px; =
-apple-text-size-adjust: auto; text-transform: none; orphans: 2; =
white-space: normal; widows: 2; word-spacing: 0px; =
"><DIV>--=A0</DIV><DIV><BR></DIV><DIV>Prof.=A0Dr. Matthias =
Gottschalk</DIV><DIV>GeoForschungsZentrum</DIV><DIV>Sektion=A04.1</DIV><DI=
V>Telegrafenberg</DIV><DIV>14473 =
Potsdam</DIV><DIV>Germany</DIV><DIV><BR></DIV><DIV>tel/fax=A0 +49 (0) =
331 288-1418/1402</DIV><BR =
class=3D"Apple-interchange-newline"></SPAN></SPAN> =
</DIV><BR></BODY></HTML>=

--Apple-Mail-9--1026408158--


From owner-chemistry@ccl.net Fri Jun  8 10:02:00 2007
From: "Maxim Kholin maxim.kholin^^^q-pharm.com" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL: Download free trial of a new generation computer aided drug design software (Quantum 3.3.)
Message-Id: <-34443-070608083950-30180-SFYChSIiUjPQW0OF3FaRXA:+:server.ccl.net>
X-Original-From: "Maxim Kholin" <maxim.kholin-$-q-pharm.com>
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_3571_01C7A9EB.814993C0"
Date: Fri, 8 Jun 2007 16:38:55 +0400
MIME-Version: 1.0


Sent to CCL by: "Maxim Kholin" [maxim.kholin*q-pharm.com]
This is a multi-part message in MIME format.

------=_NextPart_000_3571_01C7A9EB.814993C0
Content-Type: text/plain;
	charset="koi8-r"
Content-Transfer-Encoding: quoted-printable

Dear Colleagues,=20

Let me introduce you a  free trial of new CADD software, which is  all =
CCL community is=20
invited to download, compare and discuss at CCL.

Quantum  contains modules for  industrial strength docking / virtual=20
screening of compound libraries  on  flexible proteins, accurate IC50 =
calculations and chemical properties=20
prediction tools (Water and DMSO solubility and LogP) and protein =
analysis=20
tools.

 QUANTUM software employs advanced molecular simulations techniques =
rather
 than statistically trained scores to obtain binding free energies of =
the
 docked compounds. As a result QUANTUM can be used as a robust and =
accurate
 in silico tool for hit identification and lead optimization.

This physically-solid approach provides a number of definite advantages =
and=20
opens new opportunities in drug discovery. The main of them are as =
follows:

1. ACCURACY

2. PREDICTION OF NEW CLASSES OF INHIBITORS

3. POSSIBILITY TO IDENTIFY INHIBITORS FOR TARGETS WITH NO KNOWN LIGANDS.

4. DRAMATICAL REDUCTION IN FALSE POSITIVES

5. FULL PROTEIN FLEXIBILITY IS TAKEN INTO CONSIDERATION

6. NO TRAINING SETS

7. UNDERSTANDING OF NATURE OF PROTEIN-LIGAND INTERACTIONS


 You can evaluate QUANTUM software immediately by downloading free trial =
at
 www.q-pharm.com.

A detailed description of technology, and  variety of Computer Aided =
Drug Design products and services can also be found at www.q-pharm.com =
and www.q-lead.com



Feel free to post or contact me directly at maxim.kholin-at--q-pharm.com

Kindest regards,
Maxim


=20
=20
 
------=_NextPart_000_3571_01C7A9EB.814993C0
Content-Type: text/html;
	charset="koi8-r"
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=3Dkoi8-r">
<META content=3D"MSHTML 6.00.2900.2180" name=3DGENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=3D#ffffff>
<DIV><FONT face=3DArial size=3D2><FONT face=3D"Times New Roman"=20
size=3D3>Dear&nbsp;Colleagues, </FONT></FONT></DIV>
<DIV><FONT face=3DArial size=3D2><FONT face=3D"Times New Roman"=20
size=3D3></FONT></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2><FONT face=3D"Times New Roman" =
size=3D3>Let me=20
introduce&nbsp;you a &nbsp;free trial of new&nbsp;CADD software, which =
is=20
&nbsp;all CCL community is <BR>invited to download, compare and discuss =
at=20
CCL.<BR><BR>Quantum&nbsp; contains modules for&nbsp; industrial strength =
docking=20
/ virtual <BR>screening of compound libraries&nbsp; =
on&nbsp;&nbsp;flexible=20
proteins, accurate IC50 calculations and chemical properties =
<BR>prediction=20
tools (Water and DMSO solubility and LogP) and protein analysis=20
<BR>tools.<BR><BR>&nbsp;QUANTUM software employs advanced molecular =
simulations=20
techniques rather<BR>&nbsp;than statistically trained scores to obtain =
binding=20
free energies of the<BR>&nbsp;docked compounds. As a result QUANTUM can =
be used=20
as a robust and accurate<BR>&nbsp;in silico tool for hit identification =
and lead=20
optimization.<BR><BR>This physically-solid approach provides a number of =

definite advantages and <BR>opens new opportunities in drug discovery. =
The main=20
of them are as follows:<BR><BR>1. ACCURACY<BR><BR>2. PREDICTION OF NEW =
CLASSES=20
OF INHIBITORS<BR><BR>3. POSSIBILITY TO IDENTIFY INHIBITORS FOR TARGETS =
WITH NO=20
KNOWN LIGANDS.<BR><BR>4. DRAMATICAL REDUCTION IN FALSE =
POSITIVES<BR><BR>5. FULL=20
PROTEIN FLEXIBILITY IS TAKEN INTO CONSIDERATION<BR><BR>6. =
NO&nbsp;TRAINING=20
SETS<BR><BR>7. UNDERSTANDING OF NATURE OF PROTEIN-LIGAND=20
INTERACTIONS<BR><BR><BR>&nbsp;You can evaluate QUANTUM software =
immediately by=20
downloading free trial at<BR>&nbsp;</FONT><A =
href=3D"http://www.q-pharm.com"><FONT=20
face=3D"Times New Roman" size=3D3>www.q-pharm.com</FONT></A><FONT=20
face=3D"Times New Roman" size=3D3>.</FONT><BR><BR>A detailed description =
of=20
technology, and&nbsp; variety of Computer Aided Drug Design products and =

services&nbsp;can&nbsp;also be found at <A=20
href=3D"http://www.q-pharm.com">www.q-pharm.com</A> and <A=20
href=3D"http://www.q-lead.com">www.q-lead.com</A></FONT></DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>Feel free to post or contact me =
directly at=20
maxim.kholin-at--q-pharm.com</FONT></DIV>
<DIV><FONT face=3DArial size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>Kindest regards,</FONT></DIV>
<DIV><FONT face=3DArial size=3D2>Maxim</FONT></DIV>
<DIV><FONT face=3DArial size=3D2>&nbsp;</DIV>
<DIV><BR>&nbsp;<BR>&nbsp;<BR>&nbsp;</FONT></DIV></BODY></HTML>

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From owner-chemistry@ccl.net Fri Jun  8 10:37:01 2007
From: "Mevlut YILDIZ mewlutyildiz=gmail.com" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL:G: calculation
Message-Id: <-34444-070608055421-26816-uJ3bEazzPt7Q5faL5m7DeA]=[server.ccl.net>
X-Original-From: "Mevlut  YILDIZ" <mewlutyildiz^^gmail.com>
Date: Fri, 8 Jun 2007 05:54:17 -0400


Sent to CCL by: "Mevlut  YILDIZ" [mewlutyildiz(!)gmail.com]

Dear all,
     I am using Gaussian 03W program to optimize inorganic molecule containing Fe with 257 atoms applying PM3 method. the job has stopped at 43rd iteration. I decided to change the method as oniom (B3LYP with LANL2DZ basis set for high layer and PM3 for low layer). altought B3LYP/LANL2DZ was applied to the part of the molecule which contain Fe, I have obtain same results:the job has stopped at 43rd iteration. I would like to thanks your kind attention and advices. 
                         REGARDS.


From owner-chemistry@ccl.net Fri Jun  8 15:19:00 2007
From: "Alex A. Granovsky gran###classic.chem.msu.su" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL:G: post-Hartree claculations, advice needed
Message-Id: <-34445-070608113849-10312-SZDGs3U9aAzJvi84g0qBkQ- -server.ccl.net>
X-Original-From: "Alex A. Granovsky" <gran[]classic.chem.msu.su>
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_0075_01C7AA06.75FA4490"
Date: Fri, 8 Jun 2007 19:51:52 +0400
MIME-Version: 1.0


Sent to CCL by: "Alex A. Granovsky" [gran+*+classic.chem.msu.su]
This is a multi-part message in MIME format.

------=_NextPart_000_0075_01C7AA06.75FA4490
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	charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

Dear Matthias,

I would recommend PC GAMESS for very fast and memory efficient MP4 =
calculations.

Best regards,
Alex Granovsky


  ----- Original Message -----=20
  From: Matthias Gottschalk gottschalk~~gfz-potsdam.de=20
  To: Granovsky, Alex, A. =20
  Sent: Friday, June 08, 2007 12:35 PM
  Subject: CCL:G: post-Hartree claculations, advice needed


  Dear colleagues


  I hope that somebody could give me some advice.
  I want to calculate energies for dimers and trimers to extract =
accurate potentials using post Hartree methods (also for "large" =
distances > 5 Angstroms). I intend to do this for closed- and open-shell =
systems (UHF) consisting of simple atoms (in the moment).
  Because I am not a computational chemistry specialist I did some =
reading and as a result I concluded that methods like MP4, CCSD and =
QCISD might be appropriate using a basis set like aug-cc-pVQZ might be =
appropriate.
  I did success-full calculations for Ar dimers with gaussian g03 =
reproducing published results which made me confident. I failed for =
trimers using these evolved methods so long, however (might be due to =
that I have only a 32 bit compiled version and the required real memory =
exceeds 2.2 GB possible with 32 bit, I do have 8 GB, however). MP2 =
trimers with more simple basis sets work, but that might be not what I =
want?


  Now my questions are:


  1. are the methods described above adequate?
  2. which of the many programs available could be recommended to use?


  Thanks


  Matthias


  --=20


  Prof. Dr. Matthias Gottschalk
  GeoForschungsZentrum
  Sektion 4.1
  Telegrafenberg
  14473 Potsdam
  Germany


  tel/fax  +49 (0) 331 288-1418/1402





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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 content=3D"text/html; charset=3Diso-8859-1" =
http-equiv=3DContent-Type>
<META content=3D"MSHTML 5.00.3314.2100" name=3DGENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=3D#ffffff=20
style=3D"word-wrap: break-word; khtml-nbsp-mode: space; =
khtml-line-break: after-white-space">
<DIV><FONT face=3DArial size=3D2>Dear Matthias,</FONT></DIV>
<DIV>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>I would recommend PC GAMESS for very =
fast and=20
memory efficient MP4 calculations.</FONT></DIV>
<DIV>&nbsp;</DIV>
<DIV><FONT face=3DArial size=3D2>Best regards,</FONT></DIV>
<DIV><FONT face=3DArial size=3D2>Alex Granovsky</FONT></DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<BLOCKQUOTE=20
style=3D"BORDER-LEFT: #000000 2px solid; MARGIN-LEFT: 5px; MARGIN-RIGHT: =
0px; PADDING-LEFT: 5px; PADDING-RIGHT: 0px">
  <DIV style=3D"FONT: 10pt arial">----- Original Message ----- </DIV>
  <DIV=20
  style=3D"BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: =
black"><B>From:</B>=20
  <A href=3D"mailto:owner-chemistry|-|ccl.net"=20
  title=3Downer-chemistry|-|ccl.net>Matthias Gottschalk=20
  gottschalk~~gfz-potsdam.de</A> </DIV>
  <DIV style=3D"FONT: 10pt arial"><B>To:</B> <A=20
  href=3D"mailto:gran|-|classic.chem.msu.su"=20
  title=3Dgran|-|classic.chem.msu.su>Granovsky, Alex, A. </A> =
</DIV>
  <DIV style=3D"FONT: 10pt arial"><B>Sent:</B> Friday, June 08, 2007 =
12:35=20
PM</DIV>
  <DIV style=3D"FONT: 10pt arial"><B>Subject:</B> CCL:G: post-Hartree=20
  claculations, advice needed</DIV>
  <DIV><BR></DIV>
  <DIV>Dear colleagues</DIV>
  <DIV><BR class=3Dkhtml-block-placeholder></DIV>
  <DIV>I hope that somebody could give me some advice.</DIV>
  <DIV>I want to calculate energies for dimers and trimers to extract =
accurate=20
  potentials using post Hartree methods (also for "large" distances &gt; =
5=20
  Angstroms). I intend to do this for closed- and open-shell systems =
(UHF)=20
  consisting of simple atoms (in the moment).</DIV>
  <DIV>Because I am not a computational chemistry specialist I did some =
reading=20
  and as a result I concluded that methods like MP4, CCSD and QCISD =
might be=20
  appropriate using a basis set like aug-cc-pVQZ might be =
appropriate.</DIV>
  <DIV>I did success-full calculations for Ar dimers with gaussian g03=20
  reproducing published results which made me confident. I failed for =
trimers=20
  using these evolved methods so long, however (might be due to that I =
have only=20
  a 32 bit compiled version and the required real memory exceeds 2.2 GB =
possible=20
  with 32 bit, I do have 8 GB, however). MP2 trimers with more simple =
basis sets=20
  work, but that might be not what I want?</DIV>
  <DIV><BR class=3Dkhtml-block-placeholder></DIV>
  <DIV>Now my questions are:</DIV>
  <DIV><BR class=3Dkhtml-block-placeholder></DIV>
  <DIV>1. are the methods described above adequate?</DIV>
  <DIV>2. which of the many programs available could be recommended to=20
use?</DIV>
  <DIV><BR class=3Dkhtml-block-placeholder></DIV>
  <DIV>Thanks</DIV>
  <DIV><BR class=3Dkhtml-block-placeholder></DIV>
  <DIV>Matthias</DIV><BR>
  <DIV><SPAN class=3DApple-style-span=20
  style=3D"BORDER-COLLAPSE: separate; COLOR: rgb(0,0,0); FONT: 12px =
Helvetica; LETTER-SPACING: normal; TEXT-INDENT: 0px; TEXT-TRANSFORM: =
none; WHITE-SPACE: normal; WORD-SPACING: 0px; border-spacing: 0px 0px; =
khtml-text-decorations-in-effect: none; apple-text-size-adjust: auto; =
orphans: 2; widows: 2"><SPAN=20
  class=3DApple-style-span=20
  style=3D"BORDER-COLLAPSE: separate; COLOR: rgb(0,0,0); FONT: 12px =
Helvetica; LETTER-SPACING: normal; TEXT-INDENT: 0px; TEXT-TRANSFORM: =
none; WHITE-SPACE: normal; WORD-SPACING: 0px; border-spacing: 0px 0px; =
khtml-text-decorations-in-effect: none; apple-text-size-adjust: auto; =
orphans: 2; widows: 2">
  <DIV>--&nbsp;</DIV>
  <DIV><BR></DIV>
  <DIV>Prof.&nbsp;Dr. Matthias Gottschalk</DIV>
  <DIV>GeoForschungsZentrum</DIV>
  <DIV>Sektion&nbsp;4.1</DIV>
  <DIV>Telegrafenberg</DIV>
  <DIV>14473 Potsdam</DIV>
  <DIV>Germany</DIV>
  <DIV><BR></DIV>
  <DIV>tel/fax&nbsp; +49 (0) 331 288-1418/1402</DIV><BR=20
  =
class=3DApple-interchange-newline></SPAN></SPAN></DIV><BR></BLOCKQUOTE></=
BODY></HTML>

------=_NextPart_000_0075_01C7AA06.75FA4490--


From owner-chemistry@ccl.net Fri Jun  8 15:54:00 2007
From: "Shobe, David David.Shobe-*-sud-chemie.com" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL:G: calculation
Message-Id: <-34446-070608152518-4433-pn+ZGqAgxEFDqIVJSDK/rA..server.ccl.net>
X-Original-From: "Shobe, David" <David.Shobe]![sud-chemie.com>
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	charset="us-ascii"
Date: Fri, 8 Jun 2007 21:24:33 +0200
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Sent to CCL by: "Shobe, David" [David.Shobe,,sud-chemie.com]
Mevlut,

Is Gaussian ending abruptly with an error, or is it just running out of
optimization cycles and printing a table of "Non-Optimized Parameters"?
Are the energies from step to step going downward in a reasonable
fashion, or are they fluctuating up and down?  Any number of things
could be happening.  

--David Shobe

-----Original Message-----
> From: owner-chemistry_._ccl.net [mailto:owner-chemistry_._ccl.net] 
Sent: Friday, June 08, 2007 5:54 AM
To: Shobe, David
Subject: CCL:G: calculation


Sent to CCL by: "Mevlut  YILDIZ" [mewlutyildiz(!)gmail.com]

Dear all,
     I am using Gaussian 03W program to optimize inorganic molecule
containing Fe with 257 atoms applying PM3 method. the job has stopped at
43rd iteration. I decided to change the method as oniom (B3LYP with
LANL2DZ basis set for high layer and PM3 for low layer). altought
B3LYP/LANL2DZ was applied to the part of the molecule which contain Fe,
I have obtain same results:the job has stopped at 43rd iteration. I
would like to thanks your kind attention and advices. 
                         REGARDS.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. 
Thank you.