From owner-chemistry@ccl.net Tue Oct 6 03:07:01 2009 From: "Yangsoo Kim vsmember() gmail.com" To: CCL Subject: CCL:G: Help on calculating Molecular Electrostatic Potential ... Message-Id: <-40418-091006024822-5482-iNIp5ioffPjwO3lCiVzB6Q(~)server.ccl.net> X-Original-From: "Yangsoo Kim" Content-Type: multipart/alternative; boundary="----=_NextPart_000_005B_01CA4695.9B3629D0" Date: Tue, 6 Oct 2009 14:59:25 +0900 MIME-Version: 1.0 Sent to CCL by: "Yangsoo Kim" [vsmember^gmail.com] This is a multi-part message in MIME format. ------=_NextPart_000_005B_01CA4695.9B3629D0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear All, I'm looking for software or computer code which calculates and prints out the values of Molecular Electrostatic Potential using G03 fchk file at a certain predetermined isovalue, e.g., 0.02, as an input. I know there are many visualization programs that can display the Molecular Electrostatic Potential Surface at certain level of isovalue, but what actually I need is the values of the Molecular Electrostatic Potential, not visualization. It would be great if the code or the software can automatically generates the meshes reasonably and calculates the Molecular Electrostatic Potential automatically from G03 fchk file, so that I can avoid generating G03 cube file which takes a bit of long time. Any comment or clue will greatly be appreciated. Many thanks in advance, Sincerely, Yangsoo Kim, Ph.D. ------=_NextPart_000_005B_01CA4695.9B3629D0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear All,

 

I’m looking for software or computer code which calculates and prints out = the values of Molecular Electrostatic Potential using G03 fchk file at a = certain predetermined isovalue, e.g., 0.02, as an input. I know there are many visualization = programs that can display the Molecular Electrostatic Potential Surface at = certain level of isovalue, but what actually I need is the values of the Molecular Electrostatic Potential, not visualization. =

 

It would be great if the code or the software can automatically generates = the meshes reasonably and calculates the Molecular Electrostatic Potential automatically from G03 fchk file, so that I can avoid generating G03 = cube file which takes a bit of long time.

 

Any comment or clue will greatly be = appreciated.

 

Many thanks in advance,

 

Sincerely,=

 

Yangsoo Kim, Ph.D.

 

------=_NextPart_000_005B_01CA4695.9B3629D0-- From owner-chemistry@ccl.net Tue Oct 6 06:59:00 2009 From: "Mikael Johansson mikael.johansson%%helsinki.fi" To: CCL Subject: CCL: Total electron density cusps outside nuclei Message-Id: <-40419-091006065351-25193-N5CC0qojmc7A7NHxe+xkNA_-_server.ccl.net> X-Original-From: Mikael Johansson Content-Type: TEXT/PLAIN; format=flowed; charset=US-ASCII Date: Tue, 6 Oct 2009 12:49:09 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson ~ helsinki.fi] Hello All! Does someone remember seeing an article where the existence of cusps in the total electron density were found in between the atomic positions? I am quite sure I read one several years ago, but my renewed hunt has been unsuccesful, which bugs me to no end. I think it was a study of some lattice, or perhaps surface. I'm not sure if the discussion included implications for E. Bright Wilson's proof that the true total electron density fully defines the Hamiltonian because cusps are assumed to only appear at nuclei, or if it was in the context of atoms-in-molecules, or if it was "just" an (experimental?) result without including any discussion about the former two. So if someone could point me to this paper, or any other article where density cusps in the "middle" of a nuclear framework are discussed, I would become very happy :-) Have a nice day, Mikael J. http://www.iki.fi/~mpjohans/ From owner-chemistry@ccl.net Tue Oct 6 08:11:01 2009 From: "Steve Williams willsd(0)appstate.edu" To: CCL Subject: CCL: Total electron density cusps outside nuclei Message-Id: <-40420-091006075958-6995-XUQEXHVlfzNF6nv+aLCCkQ : server.ccl.net> X-Original-From: Steve Williams Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 06 Oct 2009 07:57:28 -0400 MIME-Version: 1.0 Sent to CCL by: Steve Williams [willsd-$-appstate.edu] Bader mentions these (for Li and Na clusters, and excited states) on pages 43 and 297 in his book, and provides a few references that may get you started. Steve Williams Mikael Johansson mikael.johansson%%helsinki.fi wrote: > > Sent to CCL by: Mikael Johansson [mikael.johansson ~ helsinki.fi] > > Hello All! > > Does someone remember seeing an article where the existence of cusps > in the total electron density were found in between the atomic > positions? I am quite sure I read one several years ago, but my > renewed hunt has been unsuccesful, which bugs me to no end. > > I think it was a study of some lattice, or perhaps surface. I'm not > sure if the discussion included implications for E. Bright Wilson's > proof that the true total electron density fully defines the > Hamiltonian because cusps are assumed to only appear at nuclei, or if > it was in the context of atoms-in-molecules, or if it was "just" an > (experimental?) result without including any discussion about the > former two. > > So if someone could point me to this paper, or any other article where > density cusps in the "middle" of a nuclear framework are discussed, I > would become very happy :-) > > Have a nice day, > Mikael J. > http://www.iki.fi/~mpjohans/http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > From owner-chemistry@ccl.net Tue Oct 6 09:18:01 2009 From: "Chaofu Wu xiaowu759^hotmail.com" To: CCL Subject: CCL: inter- and intra-molecular rdfs Message-Id: <-40421-091006091640-7280-VWKuqX6h0j14HwZeBT0pzw[*]server.ccl.net> X-Original-From: "Chaofu Wu" Date: Tue, 6 Oct 2009 09:16:36 -0400 Sent to CCL by: "Chaofu Wu" [xiaowu759() hotmail.com] Dear CCLers, I want to calculate the inter- and intra-molecular radial distribution functions (rdfs), separately. However, I find the g_rdf routine in GROMACS can only be useful to calculate the total rdf. Is there any similar routine which can be used to reach my aim? Please give me some hints. Thanks a lot for your reply. Sincerely, Chaofu Wu, Dr. From owner-chemistry@ccl.net Tue Oct 6 10:38:00 2009 From: "Jamie Platts Platts ~ cardiff.ac.uk" To: CCL Subject: CCL: Total electron density cusps outside nuclei Message-Id: <-40422-091006083429-22002-71pBc8waJF0SEQ7Ti0qHOg . server.ccl.net> X-Original-From: Jamie Platts Content-Type: multipart/alternative; boundary="=_alternative 0040947080257647_=" Date: Tue, 6 Oct 2009 12:45:19 +0100 MIME-Version: 1.0 Sent to CCL by: Jamie Platts [Platts()cardiff.ac.uk] This is a multipart message in MIME format. --=_alternative 0040947080257647_= Content-Type: text/plain; charset="windows-1254" Content-Transfer-Encoding: quoted-printable Dear Mikael, Non-nuclear maxima are often seen in alkali metals - a couple of papers=20 dealing with this: Non-nuclear maxima of the electron density on alkaline metals V=FDctor Luana, Paula Mori-Sanchez, Aurora Costales, M. A. Blanco, and A.=20 Mart=FDn Pendas JOURNAL OF CHEMICAL PHYSICS VOLUME 119, NUMBER 12 22 SEPTEMBER 2003 ON THE PRESENCE OF NON-NUCLEAR ATTRACTORS IN THE CHARGE DISTRIBUTIONS OF=20 Li AND Na CLUSTERS W.L. CA0, C. GATTI, P.J. MACDOUGALL and R.F.W. BADER CHEMICAL PHYSICS LETTERS Volume I4 I, number 5 20 November 1987 Several years ago, we demonstrated the presence of a non-nuclear maximum=20 in an F-center defect of LiF: Characterization of an F-center in an alkali halide cluster,=20 R.F.W. Bader and J.A. Platts,=20 J. Chem. Phys., 1997, 107, 8545. Hope this helps, Jamie > From: "Mikael Johansson mikael.johansson%%helsinki.fi" To: "Platts, Jamie " Date: 06/10/2009 12:20 Subject: CCL: Total electron density cusps outside nuclei Sent to CCL by: Mikael Johansson [mikael.johansson ~ helsinki.fi] Hello All! Does someone remember seeing an article where the existence of cusps in=20 the total electron density were found in between the atomic positions? I=20 am quite sure I read one several years ago, but my renewed hunt has been=20 unsuccesful, which bugs me to no end. I think it was a study of some lattice, or perhaps surface. I'm not sure=20 if the discussion included implications for E. Bright Wilson's proof that=20 the true total electron density fully defines the Hamiltonian because=20 cusps are assumed to only appear at nuclei, or if it was in the context of = atoms-in-molecules, or if it was "just" an (experimental?) result without=20 including any discussion about the former two. So if someone could point me to this paper, or any other article where=20 density cusps in the "middle" of a nuclear framework are discussed, I=20 would become very happy :-) Have a nice day, Mikael J. http://www.iki.fi/~mpjohans/ -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessagehttp://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage Subscribe/Unsubscribe:=20 http://www.ccl.net/chemistry/sub=5Funsub.shtmlJob: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--=_alternative 0040947080257647_= Content-Type: text/html; charset="windows-1254" Content-Transfer-Encoding: quoted-printable
Dear Mikael,

Non-nuclear maxima are often seen in alkali metals - a couple of papers dealing with this:

Non-nuclear maxima of the electron d= ensity on alkaline metals
V=FDctor Luana, Paula Mori-Sanchez, = Aurora Costales, M. A. Blanco, and A. Mart=FDn Pendas
JOURNAL OF CHEMICAL PHYSICS VOLUME 1= 19, NUMBER 12 22 SEPTEMBER 2003

ON THE PRESENCE OF NON-NUCLEAR ATTRA= CTORS IN THE CHARGE DISTRIBUTIONS OF Li AND Na CLUSTERS
W.L. CA0, C. GATTI, P.J. MACDOUGALL and R.F.W. BADER
CHEMICAL PHYSICS LETTERS Volume I4 I, number 5 20 November 1987


Several years ago, we demonstrated the presence of a non-nuclear maximum in an F-center defect of LiF:

Characterization of an F-center in an alkali halide cluster,
R.F.W. Bader and J.A. Platts,
J. Chem. Phys., 1997, 107, 8545.

Hope this helps,
Jamie


From: "Mikael Johansson mikael.johans= son%%helsinki.fi" <owner-chemistry(a)ccl.net>
To: "Platts, Jamie " &= lt;platts(a)cardiff.ac.uk>
Date: 06/10/2009 12:20
Subject: CCL: Total electron density cusps ou= tside nuclei





Sent to CCL by: Mikael Johansson [mikael.johansson ~ helsinki.fi]

Hello All!

Does someone remember seeing an article where the existence of cusps in
the total electron density were found in between the atomic positions? I
am quite sure I read one several years ago, but my renewed hunt has been
unsuccesful, which bugs me to no end.

I think it was a study of some lattice, or perhaps surface. I'm not sure
if the discussion included implications for E. Bright Wilson's proof that
the true total electron density fully defines the Hamiltonian because
cusps are assumed to only appear at nuclei, or if it was in the context of
atoms-in-molecules, or if it was "just" an (experimental?) result without
including any discussion about the former two.

So if someone could point me to this paper, or any other article where
density cusps in the "middle" of a nuclear framework are discusse= d, I
would become very happy :-)

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


-=3D This is automatically added to each message by the mailing script =3D-=      http://www.ccl.net/cgi-bin/ccl/sen= d=5Fccl=5Fmessage
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Before posting, check wait time at: http://www.ccl.net=

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--=_alternative 0040947080257647_=-- From owner-chemistry@ccl.net Tue Oct 6 11:12:01 2009 From: "Serguei Patchkovskii Serguei.Patchkovskii ~ nrc.ca" To: CCL Subject: CCL: Total electron density cusps outside nuclei Message-Id: <-40423-091006100119-31378-N+L5B/xwtZYyb9E0zwVpxg*server.ccl.net> X-Original-From: "Serguei Patchkovskii" Date: Tue, 6 Oct 2009 10:01:15 -0400 Sent to CCL by: "Serguei Patchkovskii" [Serguei.Patchkovskii=-=nrc.ca] As Sent to CCL by: Mikael Johansson [mikael.johansson ~ helsinki.fi] > Does someone remember seeing an article where the existence of cusps in the total electron > density were found in between the atomic positions? I am quite sure I read one several years > ago, but my renewed hunt has been unsuccesful, which bugs me to no end. Mikael, You have to be a little careful here. A true cusp in the stationary density -- defined as a point in space where the Cartesian first derivatives of the density are discontinuous -- could only occur at a point where the interaction potential is singular. This is an immediate consequence of the Poisson equation (or the Schroedinger equation, if this is where you'd like to start - although in the latter case you need to consider the possibility of the density itself becoming singular as well). In non-relativistic quantum mechanics of molecules and atoms, the only possibility for such singularity is the nuclear attraction - and even then, only if the stationary nuclei approximation is invoked or the frame of reference is attached to one of the nuclei. A local (smooth) maximum not associated with a nucleus is an entirely different story - although at a sufficiently coarse resolution it might look similar to a cusp. However, cusp it is not. Serguei From owner-chemistry@ccl.net Tue Oct 6 11:48:01 2009 From: "Adam Kubas adam.kubas**int.fzk.de" To: CCL Subject: CCL: Total electron density cusps outside nuclei Message-Id: <-40424-091006103148-11681-Au/qAxHII6T7fQd6R7/4Ng:server.ccl.net> X-Original-From: Adam Kubas Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 Date: Tue, 6 Oct 2009 15:22:17 +0200 MIME-Version: 1.0 Sent to CCL by: Adam Kubas [adam.kubas.:.int.fzk.de] Hello, maby you think about a crystallographic publication: B. B. Iversen, F. K. Larsen, M. Souhassou and M. Takata, Acta Crystallogr., Sect. B: Struct. Sci., 1995, 51, 580=96591 http://dx.doi.org/10.1107/S0108768194010360 --=20 Adam Kubas Karlsruher Institut f=FCr Technologie (KIT) http://www.ipc.uni-karlsruhe.de/theochem/ From owner-chemistry@ccl.net Tue Oct 6 12:23:00 2009 From: "Abhishek Dutta Chowdhury abhishekdc{=}chem.iitb.ac.in" To: CCL Subject: CCL: TS optimization Message-Id: <-40425-091006100411-314-NdxvZKHcHP3M8VOgnxItog\a/server.ccl.net> X-Original-From: "Abhishek Dutta Chowdhury" Date: Tue, 6 Oct 2009 10:04:07 -0400 Sent to CCL by: "Abhishek Dutta Chowdhury" [abhishekdc|chem.iitb.ac.in] Hello all, I am facing problem during optimization of transition state. My job automatically stops after 1st cycle but I did not find any error message in output file. Can anybody tell me where the problem lies? Many thanks in advance. Abhishek From owner-chemistry@ccl.net Tue Oct 6 12:58:00 2009 From: "Adam Kubas adam.kubas---kit.edu" To: CCL Subject: CCL: Total electron density cusps outside nuclei Message-Id: <-40426-091006104129-14865-TTIvrtC3GdrGcyf7Z9gJAw::server.ccl.net> X-Original-From: "Adam Kubas" Date: Tue, 6 Oct 2009 10:41:26 -0400 Sent to CCL by: "Adam Kubas" [adam.kubas]^[kit.edu] Hello, maby you think about a crystallographic publication: B. B. Iversen, F. K. Larsen, M. Souhassou and M. Takata, Acta Crystallogr., Sect. B: Struct. Sci., 1995, 51, 580591 http://dx.doi.org/10.1107/S0108768194010360 best regards, Adam Kubas adam.kubas+*+kit.edu Karlsruher Institut fr Technologie (KIT) http://www.ipc.uni-karlsruhe.de/theochem/ From owner-chemistry@ccl.net Tue Oct 6 13:32:01 2009 From: "N. Sukumar nagams*rpi.edu" To: CCL Subject: CCL: Total electron density cusps outside nuclei Message-Id: <-40427-091006111504-974-/o8P1ibP953CLaG6M4rXRw .. server.ccl.net> X-Original-From: "N. Sukumar" Content-Disposition: inline Content-Transfer-Encoding: binary Content-Type: text/plain Date: Tue, 06 Oct 2009 11:14:51 -0400 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams^-^rpi.edu] * W.L. Cao, C. Gatti, P.J. MacDougall, R.F.W. Bader, On the presence of Non-Nuclear Attractors in the Charge Distributions of Li and Na clusters, Chem. Phys. Lett. 141, 380-385 (1987) * Carlo Gatti, Piercarlo Fantucci and Gianfranco Pacchioni, Charge density topological study of bonding in lithium clusters. Part I: Planar Li_n clusters (n=4, 5, 6). Theoret. Chem. Acc. 72 (5-6) 433-458 (1987); DOI: 10.1007/BF01192234 * Georg K. H. Madsen, Peter Blaha and Karlheinz Schwarz, On the existence of non-nuclear maxima in simple metals, J. Chem. Phys. 117, 8030 (2002); DOI:10.1063/1.1510117 * Víctor Luaña, Paula Mori-Sánchez, Aurora Costales, M. A. Blanco and A. Martín Pendás, Non-nuclear maxima of the electron density on alkaline metals, J. Chem. Phys. 119, 6341 (2003); DOI:10.1063/1.1600433 See also: Qadir K. Timerghazin and Gilles H. Peslherbea, Non-nuclear attractor of electron density as a manifestation of the solvated electron, J. Chem. Phys. 127, 064108 (2007) Dr. N. Sukumar Rensselaer Exploratory Center for Cheminformatics Research http://reccr.chem.rpi.edu/ ==============Original message text=============== On Tue, 06 Oct 2009 5:49:09 EDT "Mikael Johansson mikael.johansson%%helsinki.fi" wrote: Sent to CCL by: Mikael Johansson [mikael.johansson ~ helsinki.fi] Hello All! Does someone remember seeing an article where the existence of cusps in the total electron density were found in between the atomic positions? I am quite sure I read one several years ago, but my renewed hunt has been unsuccesful, which bugs me to no end. I think it was a study of some lattice, or perhaps surface. I'm not sure if the discussion included implications for E. Bright Wilson's proof that the true total electron density fully defines the Hamiltonian because cusps are assumed to only appear at nuclei, or if it was in the context of atoms-in-molecules, or if it was "just" an (experimental?) result without including any discussion about the former two. So if someone could point me to this paper, or any other article where density cusps in the "middle" of a nuclear framework are discussed, I would become very happy :-) Have a nice day, Mikael J. http://www.iki.fi/~mpjohans/http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt===========End of original message text=========== From owner-chemistry@ccl.net Tue Oct 6 14:07:00 2009 From: "Abhishek Dutta Chowdhury abhishekdc(!)chem.iitb.ac.in" To: CCL Subject: CCL: TS optimization Message-Id: <-40428-091006101517-9214-Ar+5wkegaBH8qwMO+FLgoA(0)server.ccl.net> X-Original-From: "Abhishek Dutta Chowdhury" Date: Tue, 6 Oct 2009 10:15:14 -0400 Sent to CCL by: "Abhishek Dutta Chowdhury" [abhishekdc{=}chem.iitb.ac.in] Hello All, I am facing problem during optimization of transition state. My job automatically stops just after 1st cycle but I did not find any error message within output file. My input file: #B3LYP/gen opt=(TS,NoEigenTest,CalcFc) Nosymm Pseudo=Read formcheck GF INPUT IOp(6/7=3) #P GFPRINT peroxo_TS Charge = 0 Multiplicity = 1 Coordinates and so on..... Please help me regarding my problem. Can anybody tell me where the problem lies? Thanks in advance. Sincerely, Abhishek From owner-chemistry@ccl.net Tue Oct 6 14:43:00 2009 From: "James Justin Robinson james.robinson[A]prosonix.co.uk" To: CCL Subject: CCL: Total electron density cusps outside nuclei Message-Id: <-40429-091006134210-26202-biu6mXxyruqyiyLnuwqQDw**server.ccl.net> X-Original-From: "James Justin Robinson" Date: Tue, 6 Oct 2009 13:42:06 -0400 Sent to CCL by: "James Justin Robinson" [james.robinson*_*prosonix.co.uk] Hi peeps, John Pople gave a talk that mentioned this mathematic artifact during a packed session at Watoc '99, London. He discussed how selection of basis sets could give rise to this, similar to BSSE. Dr James J Robinson BSc(HONS) PhD MRSC Senior Scientist Prosonix Ltd The Magdalen Centre Robert Robinson Avenue The Oxford Science Park Oxford, OX4 4GA, UK T: +44 (0) 1865 784243 F: +44 (0) 1865 754251 http://www.prosonix.co.uk P Please consider the environment - do you really need to print this email? For more information about Prosonix please visit our website at www.prosonix.co.uk Prosonix Limited registered office is One London Wall, London, EC2Y 5AB, United Kingdom. Registered in England and Wales, number 5679156. ******************************************************************************************** Any opinions expressed in this email are those of the individual and not necessarily the Company. This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from the Company, are confidential and solely for the use of the intended recipient. If you are not the intended recipient or the person responsible for delivering to the intended recipient, be advised that you have received this email in error and that any use is strictly prohibited. ******************************************************************************************** From owner-chemistry@ccl.net Tue Oct 6 15:45:00 2009 From: "veronica ferraresi veroferraresi-.-gmail.com" To: CCL Subject: CCL: TS optimization Message-Id: <-40430-091006153948-18044-iISZevllvk+yX9Trnayj4w!^!server.ccl.net> X-Original-From: veronica ferraresi Content-Type: multipart/alternative; boundary=001636025e7dd6cf320475496308 Date: Tue, 6 Oct 2009 16:39:34 -0300 MIME-Version: 1.0 Sent to CCL by: veronica ferraresi [veroferraresi_-_gmail.com] --001636025e7dd6cf320475496308 Content-Type: text/plain; charset=ISO-8859-1 Hi, I would increase the memory with %mem=512mb, for example, or similar, depending how big is your system. Vero 2009/10/6 Abhishek Dutta Chowdhury abhishekdc(!)chem.iitb.ac.in < owner-chemistry . ccl.net> > > Sent to CCL by: "Abhishek Dutta Chowdhury" [abhishekdc{=}chem.iitb.ac.in] > Hello All, > I am facing problem during optimization of transition state. My job > automatically stops just after 1st cycle but I did not find any error > message within output file. My input file: > > #B3LYP/gen opt=(TS,NoEigenTest,CalcFc) Nosymm Pseudo=Read formcheck GF > INPUT IOp(6/7=3) > > #P GFPRINT > > peroxo_TS > > Charge = 0 Multiplicity = 1 > > Coordinates and so on..... > > > Please help me regarding my problem. Can anybody tell me where the problem > lies? > > Thanks in advance. > > Sincerely, > Abhishek> > > --001636025e7dd6cf320475496308 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,
I would increase the memory with %mem=3D512mb, for example, or simil= ar, depending how big is your system.
Vero


2009/10/6 Abhishek Dutta Chowdhury abhishekdc(!)chem.iitb.ac.in <owner-chemistry . ccl.net>

Sent to CCL by: "Abhishek =A0Dutta Chowdhury" [abhishekdc{=3D}chem.iitb.ac.in]
Hello All,
=A0 I am facing problem during optimization of transition state. My job
automatically stops just after 1st cycle but I did not find any error=
message within output file. =A0My input file:

#B3LYP/gen opt=3D(TS,NoEigenTest,CalcFc) Nosymm Pseudo=3DRead formcheck GF<= br> =A0INPUT IOp(6/7=3D3)

#P GFPRINT

=A0peroxo_TS

=A0Charge =3D =A00 Multiplicity =3D 1

=A0Coordinates and so on.....


Please help me regarding my problem. Can anybody tell me where the problem = lies?

Thanks in advance.

Sincerely,
Abhishek



-=3D This is automatically added to each message by the mailing script =3D-=
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--001636025e7dd6cf320475496308-- From owner-chemistry@ccl.net Tue Oct 6 16:19:01 2009 From: "David Gallagher gallagher.da_+_gmail.com" To: CCL Subject: CCL: Customizing MOPAC to improve accuracy Message-Id: <-40431-091006152733-10733-v4FPVbDUbwMWPbUneHWJ4w%%server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_7994296==.ALT" Date: Tue, 06 Oct 2009 11:57:06 -0700 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da||gmail.com] --=====================_7994296==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed PARAM: new tool available The methods in MOPAC2009 can achieve higher accuracy for thermodynamic properties, comparable to many high-level ab initio methods but much faster, by re-parameterizing for a subset of elements or compound classes. A new tool, PARAM, automates and speeds-up the time-consuming parameterization process and, comes complete with the extensive sets of experimental and DFT reference data used to parameterize PM6, PM3 and AM1. Developed over many years by the author of MOPAC, Jimmy Stewart, PARAM has now been released as a supported software tool. Custom parameterization is also available as a contract service. Please visit http://cacheresearch.com/mopac.html for further information. --=====================_7994296==.ALT Content-Type: text/html; charset="us-ascii" PARAM:  new tool available

The methods in MOPAC2009 can achieve higher accuracy for thermodynamic properties, comparable to many high-level ab initio methods but much faster, by re-parameterizing for a subset of elements or compound classes. 

A new tool, PARAM, automates and speeds-up the time-consuming parameterization process and, comes complete with the extensive sets of experimental and DFT reference data used to parameterize PM6, PM3 and AM1.  Developed over many years by the author of MOPAC, Jimmy Stewart, PARAM has now been released as a supported software tool.  Custom parameterization is also available as a contract service.  Please visit http://cacheresearch.com/mopac.html for further information.

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