CCL:G: Reading fchk files in gv 3.0
- From: Wojciech Kolodziejczyk <dziecial__icnanotox.org>
- Subject: CCL:G: Reading fchk files in gv 3.0
- Date: Fri, 12 Nov 2010 22:50:01 +0100
Sent to CCL by: Wojciech Kolodziejczyk [dziecial\a/icnanotox.org]
Hi
Jamin. You are not right. I made G09 fchk files and run them in
GaussViev3. I have never had problems with reading that. G09 fchk
files made with formchk works with gaussView with no problem.I use GV3
for Windows.
2010/11/12 Jamin Krinsky jamink-$-berkeley.edu
<owner-chemistry(0)ccl.net>:
>
> Sent to CCL by: Jamin Krinsky [jamink#%#berkeley.edu]
> David is correct, in general you need to run formchk on the system
> that created the .chk file. If that system has G03 and G09, be sure
> you are using the formchk utility for G09 by specifying the full path
> to the executable, for example "/software/gaussian/g09/formchk
> yourfilename" if the G09 installation were located in
> /software/gaussian. You can then read the .fchk file directly into
> GaussView on your Ubuntu machine, but keep in mind that certain output
> generated by G09 will not be compatible with GaussView3.
>
> Regards,
> Jamin
>
> On Thu, Nov 11, 2010 at 5:37 PM, Close, David M. CLOSED a
> mail.etsu.edu <owner-chemistry/a\ccl.net> wrote:
>>
>> Sent to CCL by: "Close, David M." [CLOSED]=[mail.etsu.edu]
>> Jacqueline:
>> This topic was discussed on the CCL just 1-2 months ago. I
seem to recall that there were several solutions offered. One solution was
to generate the .fchk file in the actual calculation by adding the keyword
formcheck on the command line. Also someone mentioned that G03 may not be
able to convert a check file generated by G09. So you could do a quick
check at try to generate the 'fchk file on the remote computer, and then see if
you can read it locally.
>> Regards, Dave Close.
>>
>> -----Original Message-----
>>> From: owner-chemistry+closed==etsu.edu\a/ccl.net [mailto:owner-chemistry+closed==etsu.edu\a/ccl.net] On
Behalf Of jacqueline cawthray jcawth01:+:gmail.com
>> Sent: Thursday, November 11, 2010 8:08 PM
>> To: Close, David M.
>> Subject: CCL:G: Reading fchk files in gv 3.0
>>
>>
>> Sent to CCL by: "jacqueline cawthray"
[jcawth01##gmail.com]
>> Hi
>>
>> I have g09 optimization jobs run on a remote computer and want to view
the results (particularly surfaces) using Gaussview 3.0 on Ubuntu on a local
computer. I have tried reading the file.chk directly but get the error
"can't find the formchk utility". It is there but I'm not sure how to
go about this.
>>
>> I have also tried converting the file.chk to file.fchk using either g09
or g03. Using g03 generates an error writing the fchk file and using g09, gview
won't open it.
>>
>> Thanks for your time.
>>
>> Regards
>>
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