From owner-chemistry@ccl.net Mon Nov 5 01:32:00 2012 From: "N. Sukumar nagams-,-rpi.edu" To: CCL Subject: CCL:G: ZPE in non-stationary points Message-Id: <-47847-121105012945-26678-C8g0CzEvj1la+nnHCuT/uQ]|[server.ccl.net> X-Original-From: "N. Sukumar" Content-Disposition: inline Content-Transfer-Encoding: binary Content-Type: text/plain Date: Mon, 05 Nov 2012 2:29:47 -0400 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams:-:rpi.edu] And what would an 'energy for a particular direction' mean? N. Sukumar Professor of Chemistry Shiv Nadar University, India ==============Original message text=============== On Sun, 04 Nov 2012 8:00:18 EDT "uekstrom=-=gmail.com uekstrom=-=gmail.com" wrote: > Secondly, any stationary point will not do, since otherwise you will > have a saddle point, meaning that vibrations do not exist in some > directions, > You can compute a ZPE for the directions where you do have a positive hessian. This is easy to do if you have the full hessian on file (i.e. chk file in Gaussian). In this way you can correct transition states. Regards, Ulf Ekstr�m ===========End of original message text=========== From owner-chemistry@ccl.net Mon Nov 5 03:35:00 2012 From: "uekstrom a gmail.com uekstrom a gmail.com" To: CCL Subject: CCL:G: ZPE in non-stationary points Message-Id: <-47848-121105033357-12323-BpwcQ6LlZyfDMdTYWPo57g::server.ccl.net> X-Original-From: "uekstrom-x-gmail.com" Content-Type: multipart/alternative; boundary=f46d04479f0b543a5804cdbb580d Date: Mon, 5 Nov 2012 09:33:51 +0100 MIME-Version: 1.0 Sent to CCL by: "uekstrom],[gmail.com" [uekstrom],[gmail.com] --f46d04479f0b543a5804cdbb580d Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable On Mon, Nov 5, 2012 at 7:29 AM, N. Sukumar nagams-,-rpi.edu < owner-chemistry|,|ccl.net> wrote: And what would an 'energy for a particular direction' mean? > It means that if you add upp the ZPE for the modes orthogonal to the reaction path you end up (in an adiabatic approximation) with a 1d reaction path QM problem that you can solve "easily". The point is that you _can_ ZPE correct barriers. It seems to matter for the system studied in the Banks and Clary J. Chem. Phys. *130*, 024106 (2009) paper. Regards, Ulf > N. Sukumar > Professor of Chemistry > Shiv Nadar University, India > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DOriginal message text=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > On Sun, 04 Nov 2012 8:00:18 EDT "uekstrom=3D-=3Dgmail.com > uekstrom=3D-=3Dgmail.com" wrote: > > > Secondly, any stationary point will not do, since otherwise you will > > have a saddle point, meaning that vibrations do not exist in some > > directions, > > > > You can compute a ZPE for the directions where you do have a positive > hessian. This is easy to do if you have the full hessian on file (i.e. ch= k > file in Gaussian). In this way you can correct transition states. > > Regards, > Ulf Ekstr=EF=BF=BDm > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DEnd of original message text=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --f46d04479f0b543a5804cdbb580d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable


On Mon, N= ov 5, 2012 at 7:29 AM, N. Sukumar nagams-,-rpi.e= du <owner-chemistry|,|ccl.net> wrote:

And what would an 'energy for a particular direction' mean?

It means that if you add upp the ZPE for the modes orthog= onal to the reaction path you end up (in an adiabatic approximation) with a= 1d reaction path QM problem that you can solve "easily". The poi= nt is that you _can_ ZPE correct barriers. It seems to matter for the syste= m studied in the Banks and Clary=C2=A0J. Chem. Phys.=C2=A0130, 024106 (2009) paper.

Regards,
Ulf



=C2=A0
N. Sukumar
Professor of Chemistry
Shiv Nadar University, India

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DOriginal message text=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
On Sun, 04 Nov 2012 8:00:18 EDT "uekstrom=3D-=3Dgmail.com
uekstrom=3D-=3Dgmail.com= " wrote:

> Secondly, any stationary point will not do, since otherwise you will > have a saddle point, meaning that vibrations do not exist in some
> directions,
>

You can compute a ZPE for the directions where you do have a positive
hessian. This is easy to do if you have the full hessian on file (i.e. chk<= br> file in Gaussian). =C2=A0In this way you can correct transition states.

Regards,
Ulf Ekstr=EF=BF=BDm
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DEnd of original message text=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D



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--f46d04479f0b543a5804cdbb580d-- From owner-chemistry@ccl.net Mon Nov 5 06:21:01 2012 From: "=?ISO-8859-1?Q?Andr=E9_Farias_de_Moura?= moura:_:ufscar.br" To: CCL Subject: CCL: Linux performance using a VM appliance Message-Id: <-47849-121105060204-9354-AQM8xQq2kzV6k2+NjhUjfw : server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Andr=E9_Farias_de_Moura?= Content-Type: multipart/alternative; boundary=0016e6d96f6263913d04cdbd69b8 Date: Mon, 5 Nov 2012 09:01:47 -0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Andr=E9_Farias_de_Moura?= [moura=ufscar.br] --0016e6d96f6263913d04cdbd69b8 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi John, I've done that for teaching purposes a couple of times and as far as I can remember performance was quite close to what you would expect for the same QM software running directly on the Linux box with the same hardware (students performed some HF calculations using PCGames/Firefly on an Ubuntu VM). You should mind about which VM you are going to run your QM code in, usually full distributions are slower than a minimal OS VM. Maybe you should consider Ubuntu JeOS to start with and you can add just what you really need to get your appliance functional. Take a look at: https://help.ubuntu.com/community/JeOS. I hope it helps. Best, Andre --=20 _____________ Prof. Dr. Andr=E9 Farias de Moura Department of Chemistry Federal University of S=E3o Carlos S=E3o Carlos - Brazil phone: +55-16-3351-8090 On Fri, Nov 2, 2012 at 10:41 AM, John McKelvey jmmckel-*-gmail.com < owner-chemistry---ccl.net> wrote: > > Sent to CCL by: John McKelvey [jmmckel##gmail.com] > Hello.. > > Does anyone have experience running linux QM codes using a Virtual > Machine under Windows? What is your estimate of efficiency using a V > M relative to native code? > > Many thanks, > > John > > -- > John McKelvey > 10819 Middleford Pl > Ft Wayne, IN 46818 > 260-489-2160 > jmmckel- -gmail.com > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0016e6d96f6263913d04cdbd69b8 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi John,
I've done that for teaching purposes a couple of times and = as far as I can remember
performance was quite close to what you would e= xpect for the same QM software
running directly on the Linux box with th= e same hardware (students performed some
HF calculations using PCGames/Firefly on an Ubuntu VM). You should mind abo= ut
which VM you are going to run your QM code in, usually full distribut= ions are slower
than a minimal OS VM. Maybe you should consider Ubuntu J= eOS to start with and
you can add just what you really need to get your appliance functional. Tak= e a look
at: https://= help.ubuntu.com/community/JeOS.
I hope it helps.
Best,
Andre
--
_____________

Prof. Dr. Andr=E9 Farias de Moura
Department of Chemistry
Federal University of S=E3o Carlos
S=E3o Carlos - Brazil
phone: +55-16-3351-8090

On Fri, Nov 2, 20= 12 at 10:41 AM, John McKelvey jmmckel-*-gmail.= com <owner-chemistry---ccl.net> wrote:

Sent to CCL by: John McKelvey [jmmckel##gmail.com]
Hello..

Does anyone have experience running linux QM codes using a Virtual
Machine under Windows? =A0What is your estimate of efficiency using a V
M relative to native code?

Many thanks,

John

--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel- -gmail.com



-=3D This is automatically added to each message by the mailing script =3D-=
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--0016e6d96f6263913d04cdbd69b8-- From owner-chemistry@ccl.net Mon Nov 5 08:55:00 2012 From: "Reza Shojaei shojaei81-.-gmail.com" To: CCL Subject: CCL:G: how to produce formatted check point file Message-Id: <-47850-121105054107-31585-V0oBIhF+iESIL7QqOQWP2g###server.ccl.net> X-Original-From: "Reza Shojaei" Date: Mon, 5 Nov 2012 05:41:06 -0500 Sent to CCL by: "Reza Shojaei" [shojaei81%%gmail.com] Dear all CCL users, I am trying to produce formatted check point file with Gaussian 09, Does any of you have any Idea about how to produce this file. I have already tried this command: $formchk test.chk test.fchk But I don't know where do I have to put this command. Do I have to put in *com file or use it as a unix command. Thanks in advance for your help. From owner-chemistry@ccl.net Mon Nov 5 09:30:00 2012 From: "Stephen P. Molnar s.molnar-$-sbcglobal.net" To: CCL Subject: CCL: Linux performance using a VM appliance Message-Id: <-47851-121105074304-17475-2t+iDqin8OgH0ZX0HMBKAQ-$-server.ccl.net> X-Original-From: "Stephen P. Molnar" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_02A0_01CDBB29.28F105F0" Date: Mon, 5 Nov 2012 07:42:50 -0500 MIME-Version: 1.0 Sent to CCL by: "Stephen P. Molnar" [s.molnar|a|sbcglobal.net] This is a multi-part message in MIME format. ------=_NextPart_000_02A0_01CDBB29.28F105F0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I am running ecce v6.4 in a VM on my laptop. As far as I can see, the performance is on a par with performance on a Linux based computer. =20 Stephen P. Molnar, Ph.D. Life is a = fuzzy set Foundation for Chemistry Stochastic = and multivariate www.FoundationForChemistry.com (614)312-7528 (c) Skype: smolnar1 =20 > From: owner-chemistry+s.molnar=3D=3Dsbcglobal.net a ccl.net [mailto:owner-chemistry+s.molnar=3D=3Dsbcglobal.net a ccl.net] On Behalf = Of Andr=E9 Farias de Moura moura:_:ufscar.br Sent: Monday, November 05, 2012 6:02 AM To: Molnar, Stephen P. Subject: CCL: Linux performance using a VM appliance =20 Hi John, I've done that for teaching purposes a couple of times and as far as I = can remember performance was quite close to what you would expect for the same QM software running directly on the Linux box with the same hardware (students = performed some HF calculations using PCGames/Firefly on an Ubuntu VM). You should mind about which VM you are going to run your QM code in, usually full = distributions are slower than a minimal OS VM. Maybe you should consider Ubuntu JeOS to start = with and you can add just what you really need to get your appliance functional. = Take a look at: https://help.ubuntu.com/community/JeOS. I hope it helps. Best, Andre --=20 _____________ Prof. Dr. Andr=E9 Farias de Moura Department of Chemistry Federal University of S=E3o Carlos S=E3o Carlos - Brazil phone: +55-16-3351-8090 On Fri, Nov 2, 2012 at 10:41 AM, John McKelvey jmmckel-*-gmail.com wrote: Sent to CCL by: John McKelvey [jmmckel##gmail.com] Hello.. Does anyone have experience running linux QM codes using a Virtual Machine under Windows? What is your estimate of efficiency using a V M relative to native code? Many thanks, John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel- -gmail.com -=3D This is automatically added to each message by the mailing script = =3D-

I am running ecce v6.4 in a VM on my laptop.=A0 As far as I can see, = the performance is on a par with performance on a Linux based = computer.

 

Stephen P. Molnar, = Ph.D.=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Life is a fuzzy = set

Foundation for = Chemistry=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Stochastic and = multivariate

www.FoundationForChemistry.com

(614)312-7528 (c)

Skype:=A0 smolnar1

 

From:= = owner-chemistry+s.molnar=3D=3Dsbcglobal.net a ccl.net = [mailto:owner-chemistry+s.molnar=3D=3Dsbcglobal.net a ccl.net] On = Behalf Of Andr=E9 Farias de Moura moura:_:ufscar.br
Sent: = Monday, November 05, 2012 6:02 AM
To: Molnar, Stephen P. =
Subject: CCL: Linux performance using a VM = appliance

 

Hi John,
I've done that for teaching = purposes a couple of times and as far as I can remember
performance = was quite close to what you would expect for the same QM = software
running directly on the Linux box with the same hardware = (students performed some
HF calculations using PCGames/Firefly on an = Ubuntu VM). You should mind about
which VM you are going to run your = QM code in, usually full distributions are slower
than a minimal OS = VM. Maybe you should consider Ubuntu JeOS to start with and
you can = add just what you really need to get your appliance functional. Take a = look
at: https://help.ubuntu.com/c= ommunity/JeOS.
I hope it helps.
Best,
Andre

-- =
_____________

Prof. Dr. Andr=E9 Farias de Moura
Department = of Chemistry
Federal University of S=E3o Carlos
S=E3o Carlos - = Brazil
phone: +55-16-3351-8090

On Fri, Nov 2, 2012 at 10:41 AM, John McKelvey = jmmckel-*-gmail.com <owner-chemistry,ccl.net> = wrote:


Sent to CCL by: John McKelvey = [jmmckel##gmail.com]
Hello..

Does anyone have = experience running linux QM codes using a Virtual
Machine under = Windows?  What is your estimate of efficiency using a V
M = relative to native code?

Many = thanks,

John

--
John McKelvey
10819 Middleford = Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel- -gmail.com



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


E-mail to subscribers: CHEMISTRY,ccl.net or = use:
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------=_NextPart_000_02A0_01CDBB29.28F105F0-- From owner-chemistry@ccl.net Mon Nov 5 11:12:00 2012 From: "Close, David M. CLOSED+*+mail.etsu.edu" To: CCL Subject: CCL:G: how to produce formatted check point file Message-Id: <-47852-121105102549-19445-irNF9CJ5flXG6+syao41SQ++server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 5 Nov 2012 15:25:28 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED-*-mail.etsu.edu] No, this is a command for generating the formatted check file. So you are in the directory that contains the check file. Then just type formchk test.chk test.fchk. This may take 2-3 seconds, and then you will see you have generated a new file called test.fchk. -----Original Message----- > From: owner-chemistry+closed==etsu.edu|a|ccl.net [mailto:owner-chemistry+closed==etsu.edu|a|ccl.net] On Behalf Of Reza Shojaei shojaei81-.-gmail.com Sent: Monday, November 05, 2012 5:41 AM To: Close, David M. Subject: CCL:G: how to produce formatted check point file Sent to CCL by: "Reza Shojaei" [shojaei81%%gmail.com] Dear all CCL users, I am trying to produce formatted check point file with Gaussian 09, Does any of you have any Idea about how to produce this file. I have already tried this command: $formchk test.chk test.fchk But I don't know where do I have to put this command. Do I have to put in *com file or use it as a unix command. Thanks in advance for your help.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Nov 5 11:47:00 2012 From: "Bahareh honarparvar bahareh_honarparvar.%.yahoo.com" To: CCL Subject: CCL:G: how to produce formatted check point file Message-Id: <-47853-121105104134-27221-lPUcNGyI31taDpz109UldA%server.ccl.net> X-Original-From: Bahareh honarparvar Content-Type: multipart/alternative; boundary="-1314897756-1638389772-1352130086=:71717" Date: Mon, 5 Nov 2012 07:41:26 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Bahareh honarparvar [bahareh_honarparvar%x%yahoo.com] ---1314897756-1638389772-1352130086=:71717 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Reza,=0A=0ATo generate the formatted checkpoint file "filename.fchk" f= rom the checkpoint file "filename.chk" ,use this=A0as a unix command:=0A=0A= $=A0formchk=A0filename.chk=A0filename.fchk=0A=0ABest regards=0ABahareh=0A= =0A=0A________________________________=0A From: Reza Shojaei shojaei81-.-gm= ail.com =0ATo: "Honarparvar, Honarparvar "= =0ASent: Monday, November 5, 2012 2:41 AM= =0ASubject: CCL:G: how to produce formatted check point file=0A =0A=0ASent = to CCL by: "Reza=A0 Shojaei" [shojaei81%%gmail.com]=0ADear all CCL users,= =0A=0A=0AI am trying to produce formatted check point file with Gaussian 09= , Does any of you have any Idea about how to produce this file.=0AI have al= ready tried this command: =0A$formchk test.chk test.fchk=0A=0ABut I don't k= now where do I have to put this command. Do I have to put in *com file or u= se it as a unix command.=0A=0AThanks in advance for your help.=0A=0A=0A=0A-= =3D This is automatically added to each message by the mailing script =3D-= =0A= =0A=0Aloo= k up the X-Original-From: line in the mail header.=0A=0AE-mail to subscribe= rs: CHEMISTRY]~[ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/= send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST]~[ccl.net o= r use=0A=A0 =A0 =A0=0A=0ASu= bscribe/Unsubscribe: =0A=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.= shtml=0A=0A=0A=0AJob:= http://www.ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/an= nouncements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry= /searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error,= check:=0A=A0 =A0 =A0=0A=0ARTFI: http://www= .ccl.net/chemistry/aboutccl/instructions/ ---1314897756-1638389772-1352130086=:71717 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Reza,

=
= =0A=0A=0A=0A=0A=0A=0A=0A
To generate the formatted checkpo= int file "filename.fchk" from the checkpoint file= "filename.chk" ,use this as a unix command:<= /span>

=
$ formchk filename.chk filename.fchk

Best re= gards
Bahareh
<= div style=3D"font-family: arial, helvetica, sans-serif; font-size: 14pt; ">=
From: Reza Shojaei shojaei81-.-gmail.com <owner-chemistry]~[ccl.net>
<= b>To: "Honarparvar, Honarparv= ar " <bahareh_honarparvar]~[yahoo.com>
Sent: Monday, November 5, 2012 2:41 AM
Subject: CCL:G: how to produ= ce formatted check point file

=0A
Sent to CCL by:= "Reza  Shojaei" [shojaei81%%gmail.com]
Dear all CCL users,

=
I am trying to produce formatted check point file with Gaussian 09, Doe= s any of you have any Idea about how to produce this file.
I have alread= y tried this command:
$formchk test.chk test.fchk

But I don't kn= ow where do I have to put this command. Do I have to put in *com file or us= e it as a unix command.

Thanks in advance for your help.


=
-=3D This is automatically added to each message by the mailing script = =3D-
To recover the email address of the author of the message, please c= hange
E-mail to = subscribers: CHEMISTRY]~[ccl.net or use:
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Before posting, check wait time at: http://ww= w.ccl.net
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---1314897756-1638389772-1352130086=:71717-- From owner-chemistry@ccl.net Mon Nov 5 13:11:01 2012 From: "singh singh{:}yamanashi.ac.jp" To: CCL Subject: CCL:G: how to produce formatted check point file Message-Id: <-47854-121105112753-6025-CoDX24wEm6RT32d5Bs+cvw.:.server.ccl.net> X-Original-From: singh Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 5 Nov 2012 16:27:34 +0000 MIME-Version: 1.0 Sent to CCL by: singh [singh(-)yamanashi.ac.jp] Dear Reza, Would you please try $formchk test.chk Regards-Raman ________________________________________ > From: owner-chemistry+singh==yamanashi.ac.jp]![ccl.net [owner-chemistry+singh==yamanashi.ac.jp]![ccl.net] on behalf of Reza Shojaei shojaei81-.-gmail.com [owner-chemistry]![ccl.net] Sent: Monday, November 05, 2012 7:41 PM To: singh Subject: CCL:G: how to produce formatted check point file Sent to CCL by: "Reza Shojaei" [shojaei81%%gmail.com] Dear all CCL users, I am trying to produce formatted check point file with Gaussian 09, Does any of you have any Idea about how to produce this file. I have already tried this command: $formchk test.chk test.fchk But I don't know where do I have to put this command. Do I have to put in *com file or use it as a unix command. Thanks in advance for your help.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Nov 5 13:46:00 2012 From: "AMBRISH KUMAR SRIVASTAVA ambrishphysics%a%gmail.com" To: CCL Subject: CCL:G: how to produce formatted check point file Message-Id: <-47855-121105114251-12888-P8kL3WMZvVRsvCjv3vv8LA:server.ccl.net> X-Original-From: AMBRISH KUMAR SRIVASTAVA Content-Type: multipart/alternative; boundary=20cf301af6419821e704cdc22cf2 Date: Mon, 5 Nov 2012 22:12:42 +0530 MIME-Version: 1.0 Sent to CCL by: AMBRISH KUMAR SRIVASTAVA [ambrishphysics:_:gmail.com] --20cf301af6419821e704cdc22cf2 Content-Type: text/plain; charset=ISO-8859-1 The easiest way to do it, as I think, is to use formcheck utility. If you have .chk file created by Gaussian 09 by default, you can get .fch file just by using this utility in a matter of seconds. I hope this helps you.. On Mon, Nov 5, 2012 at 4:11 PM, Reza Shojaei shojaei81-.-gmail.com < owner-chemistry]~[ccl.net> wrote: > > Sent to CCL by: "Reza Shojaei" [shojaei81%%gmail.com] > Dear all CCL users, > > > I am trying to produce formatted check point file with Gaussian 09, Does > any of you have any Idea about how to produce this file. > I have already tried this command: > $formchk test.chk test.fchk > > But I don't know where do I have to put this command. Do I have to put in > *com file or use it as a unix command. > > Thanks in advance for your help.> > > -- *Ambrish K. Srivastava CSIR Junior Research Fellow Department of Physics University of Lucknow Lucknow, India-226007* --20cf301af6419821e704cdc22cf2 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable The easiest way to do it, as I think, is to use formcheck utility. If you h= ave .chk file created by Gaussian 09 by default, you can get .fch file just= by using this utility in a matter of seconds.
I hope this helps you..
On Mon, Nov 5, 2012 at 4:11 PM, Reza Shojaei= shojaei81-.-gmail.com &= lt;owner-chemi= stry]~[ccl.net> wrote:

Sent to CCL by: "Reza =A0Shojaei" [shojaei81%%gmail.com]
Dear all CCL users,


I am trying to produce formatted check point file with Gaussian 09, Does an= y of you have any Idea about how to produce this file.
I have already tried this command:
$formchk test.chk test.fchk

But I don't know where do I have to put this command. Do I have to put = in *com file or use it as a unix command.

Thanks in advance for your help.



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY]~[ccl.n= et or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
Ambrish K. Srivastava
CSIR Junior Research Fellow
Depar= tment of Physics
University of Lucknow
Lucknow, India-226007=
--20cf301af6419821e704cdc22cf2-- From owner-chemistry@ccl.net Mon Nov 5 15:39:01 2012 From: "Mehdi Esrafili m_esrafili#yahoo.com" To: CCL Subject: CCL:G: how to produce formatted check point file Message-Id: <-47856-121105104245-27999-3fzysTmoW2O0YesKpHzDpQ[#]server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="406169123-1279989243-1352130158=:39455" Date: Mon, 5 Nov 2012 07:42:38 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili(a)yahoo.com] --406169123-1279989243-1352130158=:39455 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Reza;=0Afirst put your chk file within g09 folder and then open a term= inal. Change your directory to the g09 folder and write this command in ter= minal:=0A=0A./formchk test.chk=0A=0A=0A=A0Sincerely=0A=A0=0A---------------= ---------------------------------------------------------------------------= ------------------------------------=A0=A0=0A`The man who makes no mistakes= does not usually make anything.'=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Edward John Ph= elps (1822-1900)=0A--------------------------------------------------------= ---------------------------------------------------------------------- =0AM= ehdi D. Esrafili, Ph.D.=0AAssistant Professor of Physical Chemistry=A0=0ACu= rrent address:=A0Department of Chemistry, =0AFaculty of Basic Sciences,Univ= ersity of=0AMaragheh, Iran. =0AE-mail 1:m_esrafili*|*yahoo.com=0AE-mail 2: es= rafili*|*maragheh.ac.ir=0A---------------------------------------------------= ---------------------------------------------------------------------------= =0A=0A=0A________________________________=0A From: Reza Shojaei shojaei81-= .-gmail.com =0ATo: "Esrafili, Mehdi D " =0ASent: Monday, November 5, 2012 2:11 PM=0ASubject: C= CL:G: how to produce formatted check point file=0A =0A=0ASent to CCL by: "R= eza=A0 Shojaei" [shojaei81%%gmail.com]=0ADear all CCL users,=0A=0A=0AI am t= rying to produce formatted check point file with Gaussian 09, Does any of y= ou have any Idea about how to produce this file.=0AI have already tried thi= s command: =0A$formchk test.chk test.fchk=0A=0ABut I don't know where do I = have to put this command. Do I have to put in *com file or use it as a unix= command.=0A=0AThanks in advance for your help.=0A=0A=0A=0A-=3D This is aut= omatically added to each message by the mailing script =3D-=0ATo recover th= e email address of the author of the message, please change=0Athe strange c= haracters on the top line to the *|* sign. You can also=0Alook up the X-Origi= nal-From: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY*|*cc= l.net or use:=0A=A0 =A0 =A0= =0A=0A=0A=A0 =A0 = =A0=0A=0ASubscribe/Unsubscr= ibe: =0A=A0 =A0 =A0=0A=0ABefor= e posting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.= net/jobs =0AConferences: http://server.ccl.net/chemistry/announcements/conf= erences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/index= .shtml=0A=0A=0A=A0 = =A0 =A0=0A=0ARTFI: http://www.ccl.net/chemi= stry/aboutccl/instructions/ --406169123-1279989243-1352130158=:39455 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Rez= a;
first put your chk file within g09 folder = and then open a terminal. Change your directory to the g09 folder and write= this command in terminal:

<= div style=3D"color: rgb(0, 0, 0); font-size: 18.6667px; font-family: bookma= n old style,new york,times,serif; background-color: transparent; font-style= : normal;">./formchk test.chk
 Sincerely
 
--------------------------------= ---------------------------------------------------------------------------= -------------------  
`The man who makes no mistakes does= not usually make anything.'
      &n= bsp;            = ;            &n= bsp;  Edward John Phelps (1822-1900)
-------------------------= ---------------------------------------------------------------------------= --------------------------
Mehdi D. Esrafili, Ph.D.
Assistant P= rofessor of Physical Chemistry 
Current address: Department of Che= mistry,
Faculty of Basic Sciences,University of
<= font face=3D"times new roman, new york, times, serif" size=3D"4">Maragheh, = Iran.
E-mail 1: m_esrafili*|*yahoo.com
E-mail = 2: esrafili*|*maragheh.ac.ir
-----------------------------------------= ---------------------------------------------------------------------------= ----------

From: Reza Shojaei shojaei81-.-gmail.com <= owner-chemistry*|*ccl.net>
To: "Esrafili, Mehdi D " <m_esrafili*|*yahoo.com>
Sent: Monday, November 5, 20= 12 2:11 PM
Subject: CC= L:G: how to produce formatted check point file

=0ASent to CCL by: "Reza  Shojaei" [shojaei81%%gmail.com]
Dear all C= CL users,


I am trying to produce formatted check point file with= Gaussian 09, Does any of you have any Idea about how to produce this file.=
I have already tried this command:
$formchk test.chk test.fchk
<= br>But I don't know where do I have to put this command. Do I have to put i= n *com file or use it as a unix command.

Thanks in advance for your = help.



-=3D This is automatically added to each message by th= e mailing script =3D-
To recover the email address of the author of the = message, please change
the strange characters on the top line to the *|* s= ign. You can also
E-mail to subscribers: CHEMISTRY*|*ccl.net or use:
   = ;  

E-mail to administrators: CHEMISTRY-REQUEST*|*ccl.net or use
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Before posting, check wait time at: http://ww= w.ccl.net
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If your mail bounces = > from CCL with 5.7.1 error, check:
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RTFI: http://www.ccl.net/chemistry/aboutccl/instructi= ons/




--406169123-1279989243-1352130158=:39455--