From owner-chemistry@ccl.net Wed Jan 19 06:20:01 2011 From: "Shirin Seifert shirin.seifert^gmail.com" To: CCL Subject: CCL: Cartesian coordinates Message-Id: <-43694-110119061229-31517-V2267wV0La1Y2XS/+vxTUA{=}server.ccl.net> X-Original-From: Shirin Seifert Content-Type: multipart/alternative; boundary=001485f1dc16f1b9b3049a311630 Date: Wed, 19 Jan 2011 14:42:15 +0330 MIME-Version: 1.0 Sent to CCL by: Shirin Seifert [shirin.seifert.:.gmail.com] --001485f1dc16f1b9b3049a311630 Content-Type: text/plain; charset=ISO-8859-1 Hi How to set (change) the (center) of Cartesian coordinates in GaussView? I can do this by changing the geometry coordinates (editing all the coordinates) but its time consuming. Do you know other ways? Thanks in advance --001485f1dc16f1b9b3049a311630 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi
How to set (change) the=A0 (center) of Cartesian coordinates in Gaus= sView? I can do this by changing the geometry coordinates (editing all the = coordinates) but its time consuming. Do you know other ways?

Thanks = in advance
--001485f1dc16f1b9b3049a311630-- From owner-chemistry@ccl.net Wed Jan 19 07:53:01 2011 From: "Gkourmpis, Thomas Thomas.Gkourmpis%a%borealisgroup.com" To: CCL Subject: CCL: Cartesian coordinates Message-Id: <-43695-110119075135-4975-blmwIXlZWwMdPzxhHfSJ2w{:}server.ccl.net> X-Original-From: "Gkourmpis, Thomas" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_2BD27C21A5B53C4AB53F403FC915A1821709DDD8BFCMS02mignetwo_" Date: Wed, 19 Jan 2011 13:51:17 +0100 MIME-Version: 1.0 Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis]_[borealisgroup.com] --_000_2BD27C21A5B53C4AB53F403FC915A1821709DDD8BFCMS02mignetwo_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Shirin Hi=0D=0A=0D=0AI might be mistaken here but I think that the centre o= f the coordinate system you're using is defined by the first atom you inser= t in your molecule builder=2E=0D=0A=0D=0AI hope this helps=0D=0A=0D=0AThoma= s=0D=0A=0D=0AFrom: owner-chemistry+thomas=2Egkourmpis=3D=3Dborealisgroup=2E= com_._ccl=2Enet [mailto:owner-chemistry+thomas=2Egkourmpis=3D=3Dborealisgroup= =2Ecom_._ccl=2Enet] On Behalf Of Shirin Seifert shirin=2Eseifert^gmail=2Ecom= =0D=0ASent: Wednesday, January 19, 2011 12:12 PM=0D=0ATo: Gkourmpis, Thomas= =0D=0ASubject: CCL: Cartesian coordinates=0D=0A=0D=0AHi=0D=0AHow to set (ch= ange) the (center) of Cartesian coordinates in GaussView? I can do this by= changing the geometry coordinates (editing all the coordinates) but its ti= me consuming=2E Do you know other ways?=0D=0A=0D=0AThanks in advance=0D=0A= =0D=0A=0D=0A --_000_2BD27C21A5B53C4AB53F403FC915A1821709DDD8BFCMS02mignetwo_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Shirin Hi=

 

I might be mistaken here but I think that the centre of the c= oordinate system you’re using is defined by the first atom you insert= in your molecule builder=2E

 

I hope this helps

 =

T= homas

 

From:= owner-chemistry+thomas=2Egkourmpis=3D=3Dborealisgroup=2Ecom_._ccl=2Enet [mai= lto:owner-chemistry+thomas=2Egkourmpis=3D=3Dborealisgroup=2Ecom_._ccl=2Enet] = On Behalf Of Shirin Seifert shirin=2Eseifert^gmail=2Ecom
Sent:= Wednesday, January 19, 2011 12:12 PM
To: Gkourmpis, ThomasSubject: CCL: Cartesian coordinates

 

Hi
How to s= et (change) the  (center) of Cartesian coordinates in GaussView? I can= do this by changing the geometry coordinates (editing all the coordinates)= but its time consuming=2E Do you know other ways?

Thanks in advance=

=0D=0A --_000_2BD27C21A5B53C4AB53F403FC915A1821709DDD8BFCMS02mignetwo_-- From owner-chemistry@ccl.net Wed Jan 19 11:36:00 2011 From: "Stan van Gisbergen vangisbergen,scm.com" To: CCL Subject: CCL: Charge Transfer integral calculation Message-Id: <-43696-110119113436-12388-Nls8E6YQvCyos4L8WG9zDA . server.ccl.net> X-Original-From: Stan van Gisbergen Content-Type: multipart/alternative; boundary=Apple-Mail-532--679886519 Date: Wed, 19 Jan 2011 17:34:53 +0100 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Stan van Gisbergen [vangisbergen%x%scm.com] --Apple-Mail-532--679886519 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Dear Jissy,=20 This unique feature in ADF was "always" there (just well hidden ..) and = used successfully by various groups, it has just been made much more = user-friendly in the 2010 release, cf:=20 http://www.scm.com/Doc/Doc2010/ADF/ADFUsersGuide/page288.html http://www.scm.com/Doc/Doc2010/ADF/Examples/page144.html It is also supported in our GUI if you use the fragment option: = http://www.scm.com/Doc/Doc2010/ADFGUI/ADFGUI_tutorial/page123.html Best regards, Stan=20 On Jan 16, 2011, at 8:19 AM, Jissy AK jissy!^!iisertvm.ac.in wrote: > Thanks Marcel, >=20 > Yes, I was using an older version of ADF. The feature was = introduced in the 2010 version. However, it is still possible to = determine the charge transfer integrals > from the ADF output of = previous versions by using the overlap matrix, eigenvector matrix and = the eigenvalue matrix in the fragment orbital basis. >=20 > Jissy >=20 > On Thu, Jan 13, 2011 at 8:11 PM, Marcel Swart marcel.swart,,icrea.cat = wrote: >=20 > Sent to CCL by: Marcel Swart [marcel.swart]_[icrea.cat] > Hello Jissy, >=20 > questions about ADF might better be asked at the ADF Forum: > http://www.scm.com/forums >=20 > In any case, I've just run the same example, and it gives me exactly > what was to be expected, i.e. both the Overlap Integrals, and the > Site Energies. I'm not sure when this TRANSFERINTEGRALS > feature added, but probably it was introduced in the 2010 release. > (see http://www.scm.com/News/ADF2010.html) >=20 > Probably you are using an older version? >=20 > Marcel >=20 > On Jan 13, 2011, at 11:41 AM, Jissy AK jissy%iisertvm.ac.in wrote: >=20 > > Dear colleagues, > > > > I tried out the "AT base pair: Charge transfer = integrals" example given in ADF. I used exactly the same input files as = given in the example. I got a NORMAL TERMINATION for the jobs, but in = the output file, I did not find the overlap integral or the site = energies. So. how do I get these values? > > > > Thanks in advance > > > > > > -- > > Jissy AK > > PhD Student > > IISER-TVM > > > > "It is nice to know that the computer understands the problem. But I > > would like to understand it too." -- Eugene P. Wigner >=20 > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > dr. Marcel Swart >=20 > ICREA Research Professor at > Institut de Qu=EDmica Computacional > Universitat de Girona >=20 > Facultat de Ci=E8ncies > Campus Montilivi > 17071 Girona > Catalunya (Spain) >=20 > tel > +34-972-418861 > fax > +34-972-418356 > e-mail > marcel.swart ~ icrea.cat > marcel.swart ~ udg.edu > web > http://www.marcelswart.eu > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- >=20 >=20 > E-mail to subscribers: CHEMISTRY=CCl.net or use:>=20 > E-mail to administrators: CHEMISTRY-REQUEST=CCl.net or use>=20>=20>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20 >=20>=20>=20 >=20 >=20 >=20 >=20 > --=20 > Jissy AK > PhD Student > IISER-TVM >=20 > "It is nice to know that the computer understands the problem. But I > would like to understand it too." -- Eugene P. Wigner Dr. S.J.A. van Gisbergen Scientific Computing & Modelling NV Theoretical Chemistry, Vrije Universiteit De Boelelaan 1083 1081 HV Amsterdam The Netherlands =20 vangisbergen a scm.com =20 http://www.scm.com T: +31-20-5987626 =20 F: +31-20-5987629 --Apple-Mail-532--679886519 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 htt= p://www.scm.com/Doc/Doc2010/ADF/ADFUsersGuide/page288.html
http://= www.scm.com/Doc/Doc2010/ADF/Examples/page144.html

It is also supported in our GUI if you use the fragment = option: http://www.scm.com/Doc/Doc2010/ADFGUI/ADFGUI_tutorial/page123= .html

Best = regards,
Stan 

On Jan 16, 2011, = at 8:19 AM, Jissy AK jissy!^!iisertvm.ac.in wrote:

Thanks = Marcel,

          = ;   Yes, I was using an older version of ADF. The feature was = introduced in the 2010 version. However, it is still possible to = determine the charge transfer integrals  > from the ADF output = of previous versions by using the overlap matrix, eigenvector matrix and = the eigenvalue matrix in the fragment orbital basis.

Jissy

On Thu, Jan 13, 2011 at 8:11 = PM, Marcel Swart marcel.swart,,icrea.cat= <owner-chemistry=CCl.net>= wrote:

Sent to CCL by: Marcel Swart [marcel.swart]_[icrea.cat]
Hello Jissy,

questions about ADF might better be asked at the ADF Forum:
http://www.scm.com/forums

In any case, I've just run the same example, and it gives me exactly
what was to be expected, i.e. both the Overlap Integrals, and the
Site Energies. I'm not sure when this TRANSFERINTEGRALS
feature added, but probably it was introduced in the 2010 release.
(see http://www.scm.com/News/ADF2010.html)

Probably you are using an older version?

Marcel

On Jan 13, 2011, at 11:41 AM, Jissy AK jissy%iisertvm.ac.in = wrote:

> Dear colleagues,
>
>                  I = tried out the "AT base pair: Charge transfer integrals" example given in = ADF. I used exactly the same input files as given in the example. I got = a NORMAL TERMINATION for the jobs, but in the output file, I did not = find the overlap integral or the site energies. So. how do I get these = values?
>
> Thanks in advance
>
>
> --
> Jissy AK
> PhD Student
> IISER-TVM
>
> "It is nice to know that the computer understands the problem. But = I
> would like to understand it too." -- Eugene P. Wigner

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
dr. Marcel Swart

ICREA Research Professor at
Institut de Qu=EDmica Computacional
Universitat de Girona

Facultat de Ci=E8ncies
Campus Montilivi
17071 Girona
Catalunya (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mail
marcel.swart ~ icrea.cat
marcel.swart ~ udg.edu
web
http://www.marcelswart.eu
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D



-=3D This is automatically added to each message by the mailing script = =3D-


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--
Jissy = AK
PhD Student
IISER-TVM

"It is nice to know that the = computer understands the problem. But I
would like to understand it too." -- Eugene P. Wigner



Dr. S.J.A. van Gisbergen
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV = Amsterdam
The Netherlands   =                     =          
T: +31-20-5987626    
F: +31-20-5987629



= --Apple-Mail-532--679886519-- From owner-chemistry@ccl.net Wed Jan 19 14:17:00 2011 From: "Adam Tenderholt atenderholt|a|gmail.com" To: CCL Subject: CCL:G: Cartesian coordinates Message-Id: <-43697-110119141552-13373-MRROhva5d7CEKizadbssPw---server.ccl.net> X-Original-From: Adam Tenderholt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 19 Jan 2011 11:15:38 -0800 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt|*|gmail.com] Hi Shirin, I think QMForge (http://qmforge.sf.net) will do what you're after. It has a rudimentary Cartesian coordinate editor that lets you center molecules so that an atom is at the origin, align pairs of atoms along a Cartesian axis, and rotate the molecule so that three atoms are in a plane. It reads many structure formats such as XYZ, MOL, and PDB (thanks to OpenBabel) and the output of many QM packages such as Gaussian, ADF, GAMESS, and Orca (thanks to cclib). QMForge is licensed under the GPL and there are binaries for the Windows and Mac OS X platforms. Adam P.S. Disclaimer: I am a developer of both QMForge and cclib. On Wed, Jan 19, 2011 at 3:12 AM, Shirin Seifert shirin.seifert^gmail.com wrote: > Hi > How to set (change) the  (center) of Cartesian coordinates in GaussView? I > can do this by changing the geometry coordinates (editing all the > coordinates) but its time consuming. Do you know other ways? > > Thanks in advance > From owner-chemistry@ccl.net Wed Jan 19 15:23:00 2011 From: "Daniel Strahs dstrahs|pace.edu" To: CCL Subject: CCL:G: Gaussian on Centos? Message-Id: <-43698-110119120643-6430-udWxfgeDGRMi+fPSFdCxUA.:.server.ccl.net> X-Original-From: Daniel Strahs Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Wed, 19 Jan 2011 12:06:21 -0500 MIME-Version: 1.0 Sent to CCL by: Daniel Strahs [dstrahs**pace.edu] Hello colleagues: Has any one had any experience installing Gaussian for Linux/Red Hat Enterprise on the Centos OS? The binary compatibility with RedHat interests us. Thanks for any responses! -- Daniel B. Strahs Associate Professor Biology and Health Sciences Department Pace University, New York From owner-chemistry@ccl.net Wed Jan 19 17:58:00 2011 From: "David Mannock dmannock:-:ualberta.ca" To: CCL Subject: CCL:G: Gaussian on Centos? Message-Id: <-43699-110119163140-31974-dxG0SYfy1v4pSbDzcSL/Cw[#]server.ccl.net> X-Original-From: David Mannock Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 19 Jan 2011 14:29:52 -0700 MIME-Version: 1.0 Sent to CCL by: David Mannock [dmannock^ualberta.ca] Dan, After much head scratching, we finally changed from RHEL 5.3 to Ubuntu 10.04 (stable with long term support). RHEL just turned out to be too primitive for me to use without resorting to learning some command line linux. It is primarily a server management OS. The problem ultimately was that someone decided to buy the PGI C/C++ compiler without the fortran compiler and so we could not get Gaussian running. Generally, as a non-linux person, I can tell you that Ubuntu is much more user friendly and more GUI intensive like MS Windows OS. For me it was much easier to get up and running with calculations after a brief orientation from our IT guy and some assistance from the University computer research support. It is also free. I now have my own 8 core server which is running g03 in parallel doing opt/freq calculations in decent time. I have found that the new Gaussview 5 is very good in both Windows and Linux. Gabedit works in Linux, but is a bit clunky in comparison. Our university should be getting G09 soon and so the GV5+G09 combination would be the best choice I think. One problem that I have just hit is the transfer of files across platforms. I am now told that it is better to generate the fchk, cube and wfn files on the server before using Winscp to transfer them to another computer. Fascio is also a nice interface for setting up remote connections via SSH. Despite the crude interface it can do most things well and for MO cube files, it will generate a range of files automatically given an initial file name. I install a vnc program like tightVNC, Bitvise Tunnelier, or my favorite, RealVNC onto my home computers and tunnel in via 127.0.0.1 to my server to check on the calcs. Realvnc is a small program and therefore the lag between locations is small, but as far as I can tell I cannot change screen resolution to fit my laptop window, unlike the bigger programs. So far, I am doing pretty well (3 months). My advice on a platform would be to start with one of the new dual 8 core supermicro boards with min 1GB per core (server ECC only) and move up to dual 12 -core processors later as money allows. At the lowest end, a dual 2300 series QC AMD opteron set up, like mine, works well and cost me $1500 excluding software (from Ebay and Newegg). If you have more money and need to work on large molecules move up. Make sure the bios will support whatever processors you decide to buy. The Intel processors are marginally faster, but expensive. AMD give you a good bang for the buck. I use a new type of server high quality video card instead of on board video, but have no experience of gpu, cuda, etc. Hope all that helps you. Dave On 1/19/2011 10:06 AM, Daniel Strahs dstrahs|pace.edu wrote: > Sent to CCL by: Daniel Strahs [dstrahs**pace.edu] > Hello colleagues: > > Has any one had any experience installing Gaussian for Linux/Red Hat > Enterprise on the Centos OS? The binary compatibility with RedHat > interests us. > > Thanks for any responses! > > From owner-chemistry@ccl.net Wed Jan 19 18:33:00 2011 From: "Jason Swails swails%%qtp.ufl.edu" To: CCL Subject: CCL:G: Gaussian on Centos? Message-Id: <-43700-110119161611-21405-pGttBfP1mNeDzMIkkqdtsg[A]server.ccl.net> X-Original-From: Jason Swails Content-Type: multipart/alternative; boundary=00163628462cbbc1f1049a3985ce Date: Wed, 19 Jan 2011 16:15:54 -0500 MIME-Version: 1.0 Sent to CCL by: Jason Swails [swails%qtp.ufl.edu] --00163628462cbbc1f1049a3985ce Content-Type: text/plain; charset=ISO-8859-1 We have g09 and g03 both running on a cluster running CentOS here and it works just fine. Binary installation is trivial -- unpack the zipped tarball into a location and set up the relevant environment variables (g03root/g09root). Instructions come with it and are also easy to find online I imagine. Good luck! Jason On Wed, Jan 19, 2011 at 12:06 PM, Daniel Strahs dstrahs|pace.edu < owner-chemistry*o*ccl.net> wrote: > > Sent to CCL by: Daniel Strahs [dstrahs**pace.edu] > Hello colleagues: > > Has any one had any experience installing Gaussian for Linux/Red Hat > Enterprise on the Centos OS? The binary compatibility with RedHat > interests us. > > Thanks for any responses! > > -- > Daniel B. Strahs > Associate Professor > Biology and Health Sciences Department > Pace University, New York> > > -- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Graduate Student 352-392-4032 --00163628462cbbc1f1049a3985ce Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable We have g09 and g03 both running on a cluster running CentOS here and it wo= rks just fine. =A0Binary installation is trivial -- unpack the zipped tarba= ll into a location and set up the relevant environment variables (g03root/g= 09root). Instructions come with it and are also easy to find online I imagi= ne.

Good luck!
Jason

On Wed, Jan 19, 2011 at 12:06 PM, Daniel Strahs dstrahs|pace.edu <owner-chemistry*o*ccl.net> wrote:

Sent to CCL by: Daniel Strahs [dstrahs**pace.edu]
Hello colleagues:

Has any one had any experience installing Gaussian for Linux/Red Hat
Enterprise on the Centos OS? The binary compatibility with RedHat
interests us.

Thanks for any responses!

--
Daniel B. Strahs
Associate Professor
Biology and Health Sciences Department
Pace University, New York



-=3D This is automatically added to each message by the mailing script =3D-=
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--
Jason M. Swails
Quan= tum Theory Project,
University of Florida
Ph.D. Graduate Student
3= 52-392-4032
--00163628462cbbc1f1049a3985ce-- From owner-chemistry@ccl.net Wed Jan 19 19:08:00 2011 From: "Yesudas Kada yesudas.kada^-^gmail.com" To: CCL Subject: CCL:G: Gaussian on Centos? Message-Id: <-43701-110119163419-942-VWstJOGad5QzTdZFo7RUmQ(!)server.ccl.net> X-Original-From: Yesudas Kada Content-Type: multipart/alternative; boundary=00163646d6a4a4eb7b049a39c606 Date: Wed, 19 Jan 2011 16:34:03 -0500 MIME-Version: 1.0 Sent to CCL by: Yesudas Kada [yesudas.kada\a/gmail.com] --00163646d6a4a4eb7b049a39c606 Content-Type: text/plain; charset=ISO-8859-1 Hi Daniel, The Linux/Redhat enterprise version of Gaussian works fine on the Cent OS. We are using for the past two years and have not found any problem in using the gaussian. Regards, Yesudas Kada On Wed, Jan 19, 2011 at 12:06 PM, Daniel Strahs dstrahs|pace.edu < owner-chemistry ~ ccl.net> wrote: > > Sent to CCL by: Daniel Strahs [dstrahs**pace.edu] > Hello colleagues: > > Has any one had any experience installing Gaussian for Linux/Red Hat > Enterprise on the Centos OS? The binary compatibility with RedHat > interests us. > > Thanks for any responses! > > -- > Daniel B. Strahs > Associate Professor > Biology and Health Sciences Department > Pace University, New York> > > --00163646d6a4a4eb7b049a39c606 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Daniel,

The Linux/Redhat enterprise version of Gaussi= an works fine on the Cent OS. We are using for the past two years and have = not found any problem in using the gaussian.

Regards,
Yesudas Kada
=

On Wed, Jan 19, 2011 at 12:06 PM, Daniel Strahs = dstrahs|pace.edu <owner-chemistry ~ ccl.net> wrote:

Sent to CCL by: Daniel Strahs [dstrahs**pace.edu]
Hello colleagues:

Has any one had any experience installing Gaussian for Linux/Red Hat
Enterprise on the Centos OS? The binary compatibility with RedHat
interests us.

Thanks for any responses!

--
Daniel B. Strahs
Associate Professor
Biology and Health Sciences Department
Pace University, New York



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--00163646d6a4a4eb7b049a39c606-- From owner-chemistry@ccl.net Wed Jan 19 22:33:00 2011 From: "Juan C. Drosos jdrosos:-:gmail.com" To: CCL Subject: CCL:G: Gaussian on Centos? Message-Id: <-43702-110119211410-10962-fG80lLPCIk6fQC9e8hWKaw(-)server.ccl.net> X-Original-From: "Juan C. Drosos" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 19 Jan 2011 21:13:55 -0500 MIME-Version: 1.0 Sent to CCL by: "Juan C. Drosos" [jdrosos^gmail.com] If you have a 64 bits capable hardware it is better to use Opensuse 11.x (2 or 3 better) you will obtain a 30 to 40% increase in velocity , and obviously in calculation time reduction, when using single multiprocessor. Centos is good but if you want to take full advantage of your hardware you should better consider to use Opensuse. the new redhat 6.0 might be also a good alternative on the other hand installation is quite simple in every case, centos, ubuntu, opensuse, redhat Best regards. Juan Drosos. On Wed, Jan 19, 2011 at 12:06 PM, Daniel Strahs dstrahs|pace.edu wrote: > > Sent to CCL by: Daniel Strahs [dstrahs**pace.edu] > Hello colleagues: > > Has any one had any experience installing Gaussian for Linux/Red Hat > Enterprise on the Centos OS? The binary compatibility with RedHat > interests us. > > Thanks for any responses! > > -- > Daniel B. Strahs > Associate Professor > Biology and Health Sciences Department > Pace University, New York>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Wed Jan 19 23:08:01 2011 From: "Sharan sara180681-x-gmail.com" To: CCL Subject: CCL:G: Conformer Analysis using Gaussain03 - Suggestions required Message-Id: <-43703-110117235458-31849-aaDUj9UZEfjEkzLElTdzkQ-*-server.ccl.net> X-Original-From: Sharan Content-Type: multipart/alternative; boundary=0015174c3f6ecc0be7049a17b231 Date: Tue, 18 Jan 2011 10:24:41 +0530 MIME-Version: 1.0 Sent to CCL by: Sharan [sara180681,+,gmail.com] --0015174c3f6ecc0be7049a17b231 Content-Type: text/plain; charset=ISO-8859-1 Dear Experts I am using Gaussian03 for Quantum chemical studies. I need few suggestion, Please help me a way out. 1) Please tell me how to carry out conformation analysis(Different conformations and their energies like one does in HyperChem) using Gaussian 03 package ? 2) Currently i am carrying out conformation analysis using HyperChem, and quantum chemical studies using Gaussian03. The problems i am facing are a) if i do Geometry optimisation of the conformers which i got in HyperChem to find the energy, Few conformers gets changed to the lowest conformer of that molecule but my intention is to find the energy of the conformer which i started with. If i do Single Point energy to avoid the above said problem. The new problem that arise is the very high compared to its lowest conformer. Is there a way out for the problems....... With regards SARAVANAN.I Jr. Scientist Chemoinformatics http://www.linkedin.com/in/saravananilangovan --0015174c3f6ecc0be7049a17b231 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Experts

I am using Gaussian03 for Quantum chemical studies. I = need few suggestion, Please help me a way out.


1) Please tell me= how to carry out conformation analysis(Different conformations and their e= nergies like one does in HyperChem) using Gaussian 03 package ?

2) Currently i am carrying out conformation analysis using HyperChem, a= nd quantum chemical studies using Gaussian03.

=A0=A0=A0=A0 The prob= lems i am facing are

=A0=A0=A0=A0=A0=A0 a) if i do Geometry optimisa= tion of the conformers which i got in HyperChem to find the energy, Few con= formers gets changed to the lowest conformer of that molecule but my intent= ion is to find the energy of the conformer which i started with. If i do Si= ngle Point energy to avoid the above said problem. The new problem that ari= se is the very high compared to its lowest conformer.


Is there a way out for the problems.......



With rega= rds


SARAVANAN.I
Jr. Scientist Chemoinformatics

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