On Oct 5, = 2009, at 9:19 AM, Anastasios Papadopoulos anastp_+_chem.auth.gr = wrote:

Sent to CCL by: Anastasios Papadopoulos [anastp a = chem.auth.gr]
Hallo CCL's

I am a = young user to ADF package and i would want to ask you something. How = could i put a batch file calculation in ADF?

Thanks = in advance,

Anastasios G. = Papadopoulos

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= --Apple-Mail-21--590038680-- From owner-chemistry@ccl.net Mon Oct 5 09:16:01 2009 From: "Wassja A. Kopp wassjakopp]*[web.de" To: CCL Subject: CCL: IVTST1 with Polyrate 9.7: frequency interpolation problem Message-Id: <-40413-091005074327-24526-48W9KCwLwo8ihTM1VWrEAQ-.-server.ccl.net> X-Original-From: "Wassja A. Kopp" Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-15 Date: Mon, 05 Oct 2009 12:42:49 +0200 MIME-Version: 1.0 Sent to CCL by: "Wassja A. Kopp" [wassjakopp[-]web.de] Hi all,=20 i'm trying to use the global ivtst-1 method of polyrate 9.7 to get the var= iational reaction rate.=20 To interpolate the frequencies, the method uses either an (inverted) eckar= t function or the tangens hyperbolicus.=20 In the following two modes the program complains: SEARCHING FOR AN INTERPOLATING FUNCTION WHICH GOES THROUGH 3003.00005990 3013.00006010 3014.37633134 3045.00006074 NEED TO USE DIFFERENT END POINTS new product end point w =3D 3012.00006 SEARCHING FOR AN INTERPOLATING FUNCTION WHICH GOES THROUGH 1455.00002902 1390.00002773 1386.56302893 1401.00002794 INVERTED ECKART IS USED FOR THE FIT THE MAXIMUM RANGE OF W(S1) 1389.23283 1394.23788 BOTH NEW ALP ARE NEGATIVE OR UNDEFINED NEED NEW END POINTS new product end point w =3D 1389.00003 In the last case it lowers the end point further and further and at last f= ails.=20 I just don't understand the problem of fitting the inverted eckart to the = four frequencies.=20 And I also don't understand why the program can't fit the tangens to the f= irst mode. After lowering the end point, it ends up with an eckart functio= n which is obviously false.=20 Perhaps someone has encountered similar problems, so I'm grateful for your= help.=20 yours,=20 Wassja A. Kopp =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F GRATIS f=FCr alle WEB.DE-Nutzer: Die maxdome Movie-FLAT! Jetzt freischalten unter http://movieflat.web.de From owner-chemistry@ccl.net Mon Oct 5 09:49:01 2009 From: "gustavo_-_mercury.chem.pitt.edu" To: CCL Subject: CCL:G: ECP for Nd+3 Message-Id: <-40414-091005093430-32136-KCVdPvWNKxrzHwq8SOACIw##server.ccl.net> X-Original-From: gustavo{=}mercury.chem.pitt.edu Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 5 Oct 2009 08:32:51 -0400 (EDT) MIME-Version: 1.0 Sent to CCL by: gustavo-x-mercury.chem.pitt.edu > Sent to CCL by: Rafael =?iso-8859-1?q?Rodr=EDguez_Pappalardo?= > [rafapa[A]us.es] > Dear Gustavo, > could you try iop(4/5=2) and see if G03 stop complaining? > > Best regards, > > Rafael > -- > Dr. Rafael R. Pappalardo > Dept. of Physical Chemistry, Univ. de Sevilla (Spain) > e-mail: rafapa(-)us.es Dear Rafael, It worked. Now I can start my calculations. Thank you very muh for your assistance. Sincerely yours, Gustavo From owner-chemistry@ccl.net Mon Oct 5 10:31:01 2009 From: "Stan van Gisbergen vangisbergen(~)scm.com" To: CCL Subject: CCL: Amsterdam Density Functional (ADF) software, version ADF2009 released Message-Id: <-40415-091005102544-8344-kBcj5DeJaf8KcqDlvBZjuQ||server.ccl.net> X-Original-From: Stan van Gisbergen Content-Type: multipart/alternative; boundary=Apple-Mail-2--579873541 Date: Mon, 5 Oct 2009 16:25:16 +0200 Mime-Version: 1.0 (Apple Message framework v753.1) Sent to CCL by: Stan van Gisbergen [vangisbergen() scm.com] --Apple-Mail-2--579873541 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Dear CCL subscribers, ADF is a premium quality software package for molecular and periodic Density Functional Theory (DFT) using Slater orbitals. ADF offers numerous features for spectroscopy, reactivity, and chemical analysis applications. It excels at transition metal and heavy element compounds. A COSMO-RS module is available to predict thermodynamic properties of fluids. Graphical interfaces enable user-friendly job set up and visualization of results. All modules are supported on all major computer platforms. Scientific Computing & Modelling (SCM) now proudly announces the availability of the ADF2009 release. A small selection of enhancements in ADF2009: * improved support for hybrid functionals, meta-GGA's and dispersion- corrected GGA's for reactivity and spectroscopy studies * spectroscopy: magnetic circular dichroism, resonance Raman, Mossbauer * chemical analysis: ETS-NOCV, a combined bonding and energy decomposition method * improved set-up and visualization of BAND periodic DFT jobs * multi-layer calculations in ADF-GUI Full list of enhancements: http://www.scm.com/News/ADF2009 Free 30-day trial: http://www.scm.com/SCMForms/TrialRequest.jsp We hope you will enjoy testing ADF2009! Best regards, Stan van Gisbergen, on behalf of the SCM team. --Apple-Mail-2--579873541 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=US-ASCII

Dear CCL = subscribers,

ADF is a premium quality software package for = molecular and periodic Density Functional Theory (DFT) using Slater = orbitals. ADF offers numerous features for spectroscopy, = reactivity, and chemical analysis applications. It excels at = transition metal and heavy element compounds. A COSMO-RS module is = available to predict thermodynamic properties of fluids. Graphical = interfaces enable user-friendly job set up and visualization of = results. All modules are supported on all major computer = platforms. Scientific Computing & Modelling (SCM) now proudly = announces the availability of the ADF2009 release.

A small = selection of enhancements in ADF2009:

* improved support for hybrid functionals, meta-GGA's = and dispersion-corrected GGA's for reactivity and spectroscopy = studies

* spectroscopy: magnetic circular = dichroism, resonance Raman, Mossbauer

* chemical analysis: ETS-NOCV, a combined bonding and = energy decomposition method

* improved = set-up and visualization of BAND periodic DFT jobs

* multi-layer calculations in ADF-GUI

Full list of = enhancements: http://www.scm.com/News/ADF2009

Free 30-day trial: http://www.scm.com/S= CMForms/TrialRequest.jsp

We hope you will enjoy testing ADF2009!

Best = regards,

Stan van Gisbergen, on behalf of the SCM = team.

= --Apple-Mail-2--579873541-- From owner-chemistry@ccl.net Mon Oct 5 14:50:01 2009 From: "Abel Jonckheer abel.jonckheer:+:fys.kuleuven.be" To: CCL Subject: CCL: OPLS parameters Message-Id: <-40416-091005071100-7421-N+L5B/xwtZYyb9E0zwVpxg{=}server.ccl.net> X-Original-From: Abel Jonckheer Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 05 Oct 2009 11:56:22 +0200 MIME-Version: 1.0 Sent to CCL by: Abel Jonckheer [abel.jonckheer{:}fys.kuleuven.be] Dear All, I'm looking for OPLS forcefield parameters of several antibiotics like Penicillin G and cephalosporin C to use in an MD simulation using gromacs. Can someone help me with this? Thank you in advance, AMJ -- ------------------------------------------------ Abel Jonckheer KULeuven, Laboratory for Biomolecular Dynamics Celestijnenlaan 200G B-3001 Heverlee 016/327284 ------------------------------------------------ From owner-chemistry@ccl.net Mon Oct 5 15:27:00 2009 From: "Bahareh honarparvar bahareh_honarparvar===yahoo.com" To: CCL Subject: CCL:G: predicting reaction mechanism Message-Id: <-40417-091005094434-8580-g1HPLHiiW5mZlgPUlPutBw{:}server.ccl.net> X-Original-From: Bahareh honarparvar Content-Type: multipart/alternative; boundary="0-1317899906-1254750260=:81105" Date: Mon, 5 Oct 2009 06:44:20 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Bahareh honarparvar [bahareh_honarparvar.:.yahoo.com] --0-1317899906-1254750260=:81105 Content-Type: text/plain; charset=us-ascii hello you must perform IRC (intrinsic reaction coordinate) calculation with Gaussian program. regards Bahareh --- On Mon, 10/5/09, Sharan sara180681-$-gmail.com wrote: > From: Sharan sara180681-$-gmail.com Subject: CCL:G: predicting reaction mechanism To: "Honarparvar, Honarparvar " Date: Monday, October 5, 2009, 2:35 PM Dear all I am new to Gaussian 03 , I would like to predict the mechanism of a reaction. Can this forum help me what the step one should follow in Gaussian. Is there any source available with example, any paper reference...... please help me.... thanks in advance -- SARAVANAN.I Jr. Scientist Chemoinformatics http://www.linkedin.com/in/saravananilangovan --0-1317899906-1254750260=:81105 Content-Type: text/html; charset=us-ascii

hello
you must perform IRC (intrinsic reaction coordinate) calculation with Gaussian program.
regards
Bahareh

--- On Mon, 10/5/09, Sharan sara180681-$-gmail.com <owner-chemistry++ccl.net> wrote:

From: Sharan sara180681-$-gmail.com <owner-chemistry++ccl.net>
Subject: CCL:G: predicting reaction mechanism
To: "Honarparvar, Honarparvar " <bahareh_honarparvar++yahoo.com>
Date: Monday, October 5, 2009, 2:35 PM

Dear all

I am new to Gaussian 03 , I would like to predict the mechanism of a reaction. Can this forum help me what the step one should follow in Gaussian. Is there any source available with example, any paper reference...... please help me....

thanks in advance
--
SARAVANAN.I
Jr. Scientist Chemoinformatics

http://www.linkedin.com/in/saravananilangovan

--0-1317899906-1254750260=:81105--