From owner-chemistry@ccl.net Sat Jul 24 12:16:01 2010 From: "Jason Rigby Jason.Rigby%x%monash.edu" To: CCL Subject: CCL:G: Gaussian 09 compatibility Message-Id: <-42345-100723220035-12506-1b0gFmq+9LKAduNV6os+8g-$-server.ccl.net> X-Original-From: Jason Rigby Content-Type: multipart/alternative; boundary=00c09f8995d7dcba0d048c1883cc Date: Sat, 24 Jul 2010 12:00:06 +1000 MIME-Version: 1.0 Sent to CCL by: Jason Rigby [Jason.Rigby!A!monash.edu] --00c09f8995d7dcba0d048c1883cc Content-Type: text/plain; charset=ISO-8859-1 I'm no Molden expert by a long shot, but I use Molden 4.8 with Gaussian 09 without any problems. Perhaps you should check that your calculation input files have the required parameters.. http://www.cmbi.ru.nl/molden/gauss.html says: When using Molden with GAUSSIAN 94/98/03 the following keywords are required on the GAUSSIAN 94/98/03 inputfile: #P GFINPUT IOP(6/7=3) #P switches on printing of SCF convergence, GFINPUT switches on printing of Basis Set info, and IOP(6/7=3) switches on printing of all MO's. GAUSSIAN 94/98 per default uses the redundant coordinates optimization procedure resulting in only cartesian coordinates being available on the output file. Molden will covert these into a z-matrix which in general will have lost the dummys and therefore symmetry at the z-matrix level. Use the gaussian keyword opt=z-matrix to get z-matrices on the output. When using Molden with GAUSSIAN 92 and older versions, use: #P GFINPUT IOP(6/7=1) It doesn't make any reference to G09, but I presume nothing too significant has changed. Maybe there are some mysterious settings that you've inadvertently changed in Molden, but I have no idea what they could be. In the case that something along those lines has happened, you could try deleting the .moldenrc file in your home directory to reset any persistent settings to their defaults. Best of luck, Jason On 24 July 2010 03:16, Randy P Sabatini rsabatin%mail.rochester.edu < owner-chemistry::ccl.net> wrote: > > Sent to CCL by: "Randy P Sabatini" [rsabatin|*|mail.rochester.edu] > Does the graphical program Molden work with Gaussian 09? Ever since I made > the switch from 03 to 09, I haven't been able to view frequencies or orbital > populations with Molden. All I get when I open the file are a bunch of plus > signs where the atoms should be. Thanks.> > > --00c09f8995d7dcba0d048c1883cc Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I'm no Molden expert by a long shot, but I use Molden 4.8 with Gaussian= 09 without any problems. Perhaps you should check that your calculation in= put files have the required parameters..

http://www.cmbi.ru.nl/molden/gauss.htm= l=A0says:
When using=A0Molden=A0with GAUSSIAN 94/98/03 the following= keywords are required on the GAUSSIAN 94/98/03 inputfile:

#P GFINPUT IOP(6/7=3D3)
#P=A0switches on= printing of=A0SCF convergence,=A0GFINPUT=A0switches on printing of=A0Basis= Set info, and=A0IOP(6/7=3D3)=A0switches on printing of all=A0MO's. GAU= SSIAN 94/98 per default uses the redundant coordinates optimization procedu= re resulting in only cartesian coordinates being available on the output fi= le. Molden will covert these into a z-matrix which in general will have los= t the dummys and therefore symmetry at the z-matrix level. Use the gaussian= keyword=A0opt=3Dz-matrix=A0to get z-matrices on the output.
When using=A0Molden=A0with GAUSSIAN 92 and older versions, use:=

#P GFINPUT IOP(6/7=3D1)
It doesn't make any refe= rence to G09, but I presume nothing too significant has changed. Maybe ther= e are some mysterious settings that you've inadvertently changed in Mol= den, but I have no idea what they could be. In the case that something alon= g those lines has happened, you could try deleting the .moldenrc file in yo= ur home directory to reset any persistent settings to their defaults.

Best of luck,
Jason

On 24 July 2010 03:16, Randy P Sabatini rsabatin%mail.rochester.edu <= ;owner-chemistry::ccl.net>= wrote:

Sent to CCL by: "Randy P Sabatini" [rsabatin|*|mail.rochester.edu]
Does the graphical program Molden work with Gaussian 09? Ever since I made = the switch from 03 to 09, I haven't been able to view frequencies or or= bital populations with Molden. All I get when I open the file are a bunch o= f plus signs where the atoms should be. Thanks.



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