From owner-chemistry@ccl.net Tue Nov 8 11:13:01 2011 From: "G. Gopakumar gopakumar.gopinadhan%a%googlemail.com" To: CCL Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!? Message-Id: <-45841-111108095529-11911-RSfF1FVInX/bKweCTc2DOA ~ server.ccl.net> X-Original-From: "G. Gopakumar" Content-Type: multipart/alternative; boundary=00151758b1ccf2e33604b13a5a73 Date: Tue, 8 Nov 2011 15:54:58 +0100 MIME-Version: 1.0 Sent to CCL by: "G. Gopakumar" [gopakumar.gopinadhan!=!googlemail.com] --00151758b1ccf2e33604b13a5a73 Content-Type: text/plain; charset=ISO-8859-1 Hi, If Gaussian can do it in 20 mnts, I suppose many other programs could do it as well, some of them even will be faster. For a 2D surface, one can simply do a series of constrained geometry optimizations (on the grid points) and export the energy data to gnuplot. You can simply write a shell script to automate the whole calculation (this way at-least one knows what is really going on) As a free program, Gamess can do it! All other program packages you mentioned could also do it. About robustness: well, it is a different topic in ccl and I better not comment on that ;-) Best wishes Gopakumar On 8 November 2011 10:04, Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk wrote: > > Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski _ surrey.ac.uk] > Dear CClers: > > I was brought up with Gaussian as my main computational chemistry software > package during my Ph. > D. and postdoc. Now I am an independent and can no longer afford it. So > obviously I have been > investigating all kinds of freeware developed by academics. I want to do > something very simple that > Gaussian could get done in 20 minutes but have not found a stable > implementation of it in any > software package yet. I simply want to do a semi-empirical relaxed surface > scan of a dihedral and a > bond length to generate a 2D surface. I have installed NWChem/python, > GAMESS, and Firefly. > Apparently NWChem and GAMESS can not do this kind of thing and Firefly > does not have the right > implementation as of yet but will in version 8.0. I looked through the > manuals of Q-chem and mopac > and there appears to be no implementation there either. Turbomole might do > it, but it looks > complicated and its proprietary anyway. > > Any suggestions as to some freeware that can do this kind of thing easily > and with stability. I am tired > of learning the nuances of each program's input file only to find that it > doesn't really do what I want to > do. > > Thanks, > > P.S. Gaussian is a robust program, but what I have found is that many of > these other programs seem > faster. Kudos. I appreciate the effort of the developers and I look > forward to continuing developments.> > > --00151758b1ccf2e33604b13a5a73 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,

=A0 If Gaussian can do it in 20 mnts, I suppose many other progr= ams could
do it as well, some of them even will be faster. For a 2D sur= face, one can
simply do a series of constrained geometry optimizations = (on the grid points)
and export the energy data to gnuplot. You can simply write a shell script =
to automate the whole calculation (this way at-least one knows what is = really
going on) As a free program, Gamess can do it! All other program= packages
you mentioned could also do it. About robustness: well, it is a different t= opic
in ccl and I better not comment on that ;-)

Best wishes
=
Gopakumar



On 8 November 2011 = 10:04, Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk <owner-chemistry**ccl.net> wrote:

Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski _ surrey.ac.uk]
Dear CClers:

I was brought up with Gaussian as my main computational chemistry software = package during my Ph.
D. and postdoc. Now I am an independent and can no longer afford it. So obv= iously I have been
investigating all kinds of freeware developed by academics. I want to do so= mething very simple that
Gaussian could get done in 20 minutes but have not found a stable implement= ation of it in any
software package yet. I simply want to do a semi-empirical relaxed surface = scan of a dihedral and a
bond length to generate a 2D surface. I have installed NWChem/python, GAMES= S, and Firefly.
Apparently NWChem and GAMESS can not do this kind of thing and Firefly does= not have the right
implementation as of yet but will in version 8.0. I looked through the manu= als of Q-chem and mopac
and there appears to be no implementation there either. Turbomole might do = it, but it looks
complicated and its proprietary anyway.

Any suggestions as to some freeware that can do this kind of thing easily a= nd with stability. I am tired
of learning the nuances of each program's input file only to find that = it doesn't really do what I want to
do.

Thanks,

P.S. Gaussian is a robust program, but what I have found is that many of th= ese other programs seem
faster. Kudos. I appreciate the effort of the developers and I look forward= to continuing developments.



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