CCL:G: 2D Relaxed Surface Scan?!?!?!?
- From: <P.D.Jarowski(-)surrey.ac.uk>
- Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?
- Date: Tue, 8 Nov 2011 20:51:55 +0000
Hello:
Thanks for your reply. I am not afraid of Gaussian, 'fear itself' and all that.
Anyway, I described their software as 'robust.'.
I have trouble with the stability of the implementation. If I want to generate
200 points on a grid I need to be sure that the calculation will complete.
Firefly has been unstable so far. I post my input below. If you could help that
would be great. You will notice that I haven't even added the second coordinate
yet. It will be the bond length at the center of the dihedral scan:
$CONTRL SCFTYP=RHF RUNTYP=rsurface NZVAR=84 COORD=CART ICHARG=0 MULT=1
MAXIT=10000 INTTYP=HONDO ICUT=9 ITOL=20
$END
$SYSTEM TIMLIM=500 MEMORY=30000000 $END
$SCF NCONV=4 $END
$GUESS GUESS=HUCKEL $END
$BASIS GBASIS=AM1 $END
$STATPT NSTEP=10000 DXMAX=0.3 OPTTOL=1d-5 $END
$SCF SOSCF=.F. DIIS=.T. $END
$ZMAT dlc=.t. auto=.t. scan=.t. autofv=.t. IFZMAT(1)=3,14,11,10,9 HBOND=0
CNVTOL=1d-6 DLCTOL=1d-7 IFDMOD=2
ORTTOL=1d-7
$END
$SURF ndisp1=200 disp1=1.8000 orig1=180.0 REUSE=.t. $END
$DATA
DMA_CCH-DCVCl
C1
C 6.0 1.122418 1.517544 -0.193657
C 6.0 2.444119 1.415004 0.159467
C 6.0 3.196169 0.227183 -0.127532
C 6.0 2.515276 -0.841094 -0.796274
C 6.0 1.191214 -0.730221 -1.142772
C 6.0 0.446297 0.451531 -0.854594
N 7.0 4.516093 0.120060 0.223990
C 6.0 5.248228 -1.089381 -0.046123
C 6.0 -0.863711 0.545219 -1.199052
C 6.0 -2.114688 0.518951 -1.455483
C 6.0 -3.123750 -0.220676 -0.528857
Cl 17.0 -2.368613 -1.769058 -0.130959
C 6.0 5.186595 1.206364 0.887636
C 6.0 -4.436061 -0.057431 -1.098883
C 6.0 -4.962743 -1.097253 -1.873530
N 7.0 -5.382753 -1.969524 -2.527234
C 6.0 -5.157183 1.133424 -0.956011
N 7.0 -5.753070 2.130057 -0.837720
H 1.0 -3.352921 0.431816 0.352618
H 1.0 -2.597284 0.926121 -2.362611
H 1.0 0.679841 -1.569252 -1.647699
H 1.0 0.560182 2.438525 0.036413
H 1.0 3.049605 -1.774137 -1.034984
H 1.0 2.925389 2.260639 0.674723
H 1.0 4.697836 1.420209 1.877258
H 1.0 6.262486 0.945589 1.067705
H 1.0 5.144954 2.133973 0.253815
H 1.0 5.286556 -1.280338 -1.153369
H 1.0 6.298110 -1.002073 0.338850
H 1.0 4.754006 -1.964866 0.457292
$END
On 11/8/11 3:49 PM, "Jim Kress ccl_nospam]_[kressworks.com"
<owner-chemistry:ccl.net> wrote:
Sent to CCL by: "Jim Kress" [ccl_nospam(-)kressworks.com]
In what sense can Firefly not do the 2D relaxed PES? I have used the
RSURFACE keyword to do these. What are you unable to do?
Also, be care when commenting on Gaussian comparisons with other programs.
They will take action against you if you do this and they can find a way to
act against you. They have an extensive history of this type of boorish
behavior.
Jim
> -----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com,+,ccl.net
> [mailto:owner-chemistry+ccl_nospam==kressworks.com,+,ccl.net] On Behalf
> Of Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk
> Sent: Tuesday, November 08, 2011 4:04 AM
> To: Kress, Jim
> Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?
>
>
> 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.>
-= This is automatically added to each message by the mailing script =-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt--_000_CADF46EC2B06pj0013surreyacuk_
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<HEAD>
<TITLE>Re: CCL:G: 2D Relaxed Surface Scan?!?!?!?</TITLE>
</HEAD>
<BODY>
<FONT FACE="Calibri, Verdana, Helvetica, Arial"><SPAN
STYLE='font-size:11pt'>Hello:<BR>
<BR>
Thanks for your reply. I am not afraid of Gaussian, ‘fear
itself’ and all that. Anyway, I described their software as
‘robust.’. <BR>
<BR>
I have trouble with the stability of the implementation. If I want to generate
200 points on a grid I need to be sure that the calculation will complete.
Firefly has been unstable so far. I post my input below. If you could help that
would be great. You will notice that I haven’t even added the second
coordinate yet. It will be the bond length at the center of the dihedral
scan:<BR>
<BR>
$CONTRL SCFTYP=RHF RUNTYP=rsurface NZVAR=84 COORD=CART ICHARG=0
MULT=1<BR>
MAXIT=10000 INTTYP=HONDO ICUT=9 ITOL=20<BR>
$END<BR>
$SYSTEM TIMLIM=500 MEMORY=30000000 $END<BR>
$SCF NCONV=4 $END<BR>
$GUESS GUESS=HUCKEL $END<BR>
$BASIS GBASIS=AM1 $END<BR>
$STATPT NSTEP=10000 DXMAX=0.3 OPTTOL=1d-5 $END<BR>
$SCF SOSCF=.F. DIIS=.T. $END<BR>
$ZMAT dlc=.t. auto=.t. scan=.t. autofv=.t. IFZMAT(1)=3,14,11,10,9
HBOND=0<BR>
CNVTOL=1d-6 DLCTOL=1d-7 IFDMOD=2<BR>
ORTTOL=1d-7<BR>
$END<BR>
$SURF ndisp1=200 disp1=1.8000 orig1=180.0 REUSE=.t. $END<BR>
$DATA<BR>
DMA_CCH-DCVCl<BR>
C1<BR>
C 6.0 1.122418
1.517544
-0.193657<BR>
C 6.0 2.444119
1.415004
0.159467<BR>
C 6.0 3.196169
0.227183
-0.127532<BR>
C 6.0 2.515276
-0.841094
-0.796274<BR>
C 6.0 1.191214
-0.730221
-1.142772<BR>
C 6.0 0.446297
0.451531
-0.854594<BR>
N 7.0 4.516093
0.120060
0.223990<BR>
C 6.0 5.248228
-1.089381
-0.046123<BR>
C 6.0 -0.863711
0.545219
-1.199052<BR>
C 6.0 -2.114688
0.518951
-1.455483<BR>
C 6.0 -3.123750
-0.220676
-0.528857<BR>
Cl 17.0 -2.368613 -1.769058
-0.130959<BR>
C 6.0 5.186595
1.206364
0.887636<BR>
C 6.0 -4.436061
-0.057431
-1.098883<BR>
C 6.0 -4.962743
-1.097253
-1.873530<BR>
N 7.0 -5.382753
-1.969524
-2.527234<BR>
C 6.0 -5.157183
1.133424
-0.956011<BR>
N 7.0 -5.753070
2.130057
-0.837720<BR>
H 1.0 -3.352921
0.431816
0.352618<BR>
H 1.0 -2.597284
0.926121
-2.362611<BR>
H 1.0 0.679841
-1.569252
-1.647699<BR>
H 1.0 0.560182
2.438525
0.036413<BR>
H 1.0 3.049605
-1.774137
-1.034984<BR>
H 1.0 2.925389
2.260639
0.674723<BR>
H 1.0 4.697836
1.420209
1.877258<BR>
H 1.0 6.262486
0.945589
1.067705<BR>
H 1.0 5.144954
2.133973
0.253815<BR>
H 1.0 5.286556
-1.280338
-1.153369<BR>
H 1.0 6.298110
-1.002073
0.338850<BR>
H 1.0 4.754006
-1.964866
0.457292<BR>
$END<BR>
<BR>
<BR>
<BR>
On 11/8/11 3:49 PM, "Jim Kress ccl_nospam]_[kressworks.com"
<<a
href="owner-chemistry:ccl.net">owner-chemistry:ccl.net</a>>
wrote:<BR>
<BR>
</SPAN></FONT><BLOCKQUOTE><FONT FACE="Calibri,
Verdana, Helvetica, Arial"><SPAN STYLE='font-size:11pt'><BR>
<BR>
Sent to CCL by: "Jim Kress"
[ccl_nospam(-)kressworks.com]<BR>
In what sense can Firefly not do the 2D relaxed PES? I have used
the<BR>
RSURFACE keyword to do these. What are you unable to do?<BR>
<BR>
Also, be care when commenting on Gaussian comparisons with other
programs.<BR>
They will take action against you if you do this and they can find a way
to<BR>
act against you. They have an extensive history of this type of
boorish<BR>
behavior.<BR>
<BR>
Jim<BR>
<BR>
> -----Original Message-----<BR>
> From: owner-chemistry+ccl_nospam==kressworks.com,+,ccl.net<BR>
> [<a href="mailto:owner-chemistry+ccl_nospam==kressworks.com,+,ccl.net";>mailto:owner-chemistry+ccl_nospam==kressworks.com,+,ccl.net</a>] On
Behalf<BR>
> Of Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk<BR>
> Sent: Tuesday, November 08, 2011 4:04 AM<BR>
> To: Kress, Jim<BR>
> Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?<BR>
><BR>
><BR>
> Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski
_ surrey.ac.uk] Dear<BR>
> CClers:<BR>
><BR>
> I was brought up with Gaussian as my main computational
chemistry<BR>
> software package during my Ph.<BR>
> D. and postdoc. Now I am an independent and can no longer afford it.
So<BR>
> obviously I have been investigating all kinds of freeware developed
by<BR>
> academics. I want to do something very simple that Gaussian could get
done<BR>
> in 20 minutes but have not found a stable implementation of it in
any<BR>
> software package yet. I simply want to do a semi-empirical relaxed
surface<BR>
> scan of a dihedral and a bond length to generate a 2D surface. I
have<BR>
installed<BR>
> NWChem/python, GAMESS, and Firefly.<BR>
> Apparently NWChem and GAMESS can not do this kind of thing and
Firefly<BR>
> does not have the right implementation as of yet but will in version
8.0.<BR>
I<BR>
> looked through the manuals of Q-chem and mopac and there appears to
be<BR>
> no implementation there either. Turbomole might do it, but it
looks<BR>
> complicated and its proprietary anyway.<BR>
><BR>
> Any suggestions as to some freeware that can do this kind of thing
easily<BR>
and<BR>
> with stability. I am tired of learning the nuances of each program's
input<BR>
file<BR>
> only to find that it doesn't really do what I want to do.<BR>
><BR>
> Thanks,<BR>
><BR>
> P.S. Gaussian is a robust program, but what I have found is that many
of<BR>
> these other programs seem faster. Kudos. I appreciate the effort of
the<BR>
> developers and I look forward to continuing
developments.><BR>
<BR>
<BR>
<BR>
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