From owner-chemistry@ccl.net Tue Nov 8 16:20:00 2011 From: "P.D.Jarowski|surrey.ac.uk" To: CCL Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!? Message-Id: <-45849-111108155237-28399-WX+Gj2xr7YtQDCsHIKW0fQ-,-server.ccl.net> X-Original-From: Content-Language: en Content-Type: multipart/alternative; boundary="_000_CADF46EC2B06pj0013surreyacuk_" Date: Tue, 8 Nov 2011 20:51:55 +0000 MIME-Version: 1.0 Sent to CCL by: [P.D.Jarowski!A!surrey.ac.uk] --_000_CADF46EC2B06pj0013surreyacuk_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hello: Thanks for your reply. I am not afraid of Gaussian, 'fear itself' and all t= hat. Anyway, I described their software as 'robust.'. I have trouble with the stability of the implementation. If I want to gener= ate 200 points on a grid I need to be sure that the calculation will comple= te. Firefly has been unstable so far. I post my input below. If you could h= elp that would be great. You will notice that I haven't even added the seco= nd coordinate yet. It will be the bond length at the center of the dihedral= scan: $CONTRL SCFTYP=3DRHF RUNTYP=3Drsurface NZVAR=3D84 COORD=3DCART ICHARG=3D0 = MULT=3D1 MAXIT=3D10000 INTTYP=3DHONDO ICUT=3D9 ITOL=3D20 $END $SYSTEM TIMLIM=3D500 MEMORY=3D30000000 $END $SCF NCONV=3D4 $END $GUESS GUESS=3DHUCKEL $END $BASIS GBASIS=3DAM1 $END $STATPT NSTEP=3D10000 DXMAX=3D0.3 OPTTOL=3D1d-5 $END $SCF SOSCF=3D.F. DIIS=3D.T. $END $ZMAT dlc=3D.t. auto=3D.t. scan=3D.t. autofv=3D.t. IFZMAT(1)=3D3,14,11,10,= 9 HBOND=3D0 CNVTOL=3D1d-6 DLCTOL=3D1d-7 IFDMOD=3D2 ORTTOL=3D1d-7 $END $SURF ndisp1=3D200 disp1=3D1.8000 orig1=3D180.0 REUSE=3D.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" 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=3D=3Dkressworks.com,+,ccl.net > [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com,+,ccl.net] On Beha= lf > 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] Dea= r > 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 don= e > 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 surfac= e > 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 inpu= t 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.> -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_CADF46EC2B06pj0013surreyacuk_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Re: CCL:G: 2D Relaxed Surface Scan?!?!?!? Hello:

Thanks for your reply. I am not afraid of Gaussian, ‘fear itself̵= 7; and all that. Anyway, I described their software as ‘robust.’= ;.

I have trouble with the stability of the implementation. If I want to gener= ate 200 points on a grid I need to be sure that the calculation will comple= te. Firefly has been unstable so far. I post my input below. If you could h= elp that would be great. You will notice that I haven’t even added th= e second coordinate yet. It will be the bond length at the center of the di= hedral scan:

 $CONTRL SCFTYP=3DRHF RUNTYP=3Drsurface NZVAR=3D84 COORD=3DCART ICHARG= =3D0 MULT=3D1
 MAXIT=3D10000 INTTYP=3DHONDO ICUT=3D9 ITOL=3D20
 $END
 $SYSTEM TIMLIM=3D500 MEMORY=3D30000000 $END
 $SCF NCONV=3D4 $END
 $GUESS GUESS=3DHUCKEL $END
 $BASIS GBASIS=3DAM1 $END
 $STATPT NSTEP=3D10000 DXMAX=3D0.3 OPTTOL=3D1d-5 $END
 $SCF SOSCF=3D.F. DIIS=3D.T. $END
 $ZMAT dlc=3D.t. auto=3D.t. scan=3D.t. autofv=3D.t. IFZMAT(1)=3D3,14,1= 1,10,9 HBOND=3D0
 CNVTOL=3D1d-6 DLCTOL=3D1d-7 IFDMOD=3D2
 ORTTOL=3D1d-7
 $END
 $SURF ndisp1=3D200 disp1=3D1.8000 orig1=3D180.0 REUSE=3D.t. $END
 $DATA
DMA_CCH-DCVCl
C1
 C  6.0   1.122418     1.517544 &nb= sp;  -0.193657
 C  6.0   2.444119     1.415004 &nb= sp;   0.159467
 C  6.0   3.196169     0.227183 &nb= sp;  -0.127532
 C  6.0   2.515276    -0.841094  &n= bsp; -0.796274
 C  6.0   1.191214    -0.730221  &n= bsp; -1.142772
 C  6.0   0.446297     0.451531 &nb= sp;  -0.854594
 N  7.0   4.516093     0.120060 &nb= sp;   0.223990
 C  6.0   5.248228    -1.089381  &n= bsp; -0.046123
 C  6.0  -0.863711     0.545219  &n= bsp; -1.199052
 C  6.0  -2.114688     0.518951  &n= bsp; -1.455483
 C  6.0  -3.123750    -0.220676   &= nbsp;-0.528857
Cl 17.0  -2.368613    -1.769058    -0.13= 0959
 C  6.0   5.186595     1.206364 &nb= sp;   0.887636
 C  6.0  -4.436061    -0.057431   &= nbsp;-1.098883
 C  6.0  -4.962743    -1.097253   &= nbsp;-1.873530
 N  7.0  -5.382753    -1.969524   &= nbsp;-2.527234
 C  6.0  -5.157183     1.133424  &n= bsp; -0.956011
 N  7.0  -5.753070     2.130057  &n= bsp; -0.837720
 H  1.0  -3.352921     0.431816  &n= bsp;  0.352618
 H  1.0  -2.597284     0.926121  &n= bsp; -2.362611
 H  1.0   0.679841    -1.569252  &n= bsp; -1.647699
 H  1.0   0.560182     2.438525 &nb= sp;   0.036413
 H  1.0   3.049605    -1.774137  &n= bsp; -1.034984
 H  1.0   2.925389     2.260639 &nb= sp;   0.674723
 H  1.0   4.697836     1.420209 &nb= sp;   1.877258
 H  1.0   6.262486     0.945589 &nb= sp;   1.067705
 H  1.0   5.144954     2.133973 &nb= sp;   0.253815
 H  1.0   5.286556    -1.280338  &n= bsp; -1.153369
 H  1.0   6.298110    -1.002073  &n= bsp;  0.338850
 H  1.0   4.754006    -1.964866  &n= bsp;  0.457292
 $END



On 11/8/11 3:49 PM, "Jim Kress ccl_nospam]_[kressworks.com" <<= a href=3D"owner-chemistry:ccl.net">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<= BR> RSURFACE keyword to do these.  What are you unable to do?

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=
act against you.  They have an extensive history of this type of boori= sh
behavior.

Jim

> -----Original Message-----
> From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com,+,ccl.net
> [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.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 _ surr= ey.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. S= o
> 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<= BR> > software package yet. I simply want to do a semi-empirical relaxed sur= face
> scan of a dihedral and a bond length to generate a 2D surface. I have<= BR> 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 eas= ily
and
> with stability. I am tired of learning the nuances of each program's i= nput
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 th= e
> developers and I look forward to continuing developments.>



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