How to create .fchk files: Difference between revisions
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To create .fchk files to be opened by GaussView and represent orbitals ... you will need the formchk utility to transform your .chk files into .fchk files (http://www.gaussian.com/g_tech/g_ur/u_formchk.htm). | To create .fchk files to be opened by GaussView and represent orbitals ... you will need the formchk utility to transform your .chk files into .fchk files (http://www.gaussian.com/g_tech/g_ur/u_formchk.htm). | ||
==To be able to use the utility:== | |||
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module load gaussian/g03c2 | module load gaussian/g03c2 | ||
== To use the utility == | |||
Just type: | Just type: | ||
formchk file.chk file.fchk | formchk file.chk file.fchk | ||
Revision as of 11:56, 12 May 2011
go back to Main Page, Computational Resources, GAUSSIAN, G09
To create .fchk files to be opened by GaussView and represent orbitals ... you will need the formchk utility to transform your .chk files into .fchk files (http://www.gaussian.com/g_tech/g_ur/u_formchk.htm).
To be able to use the utility:
In ICIQ clusters: For Kimik2; you need to add the following line in your .bashrc or .bash_profile
PATH=$PATH:/opt/G09/g09
save it, and execute ". .bashrc" or ". .bash_profile". For kimik, and G03 the corresponding lines is PATH=$PATH:usr/local/g03.C02/p03
In CESCA:
You have to be in your directory in /cescascratch/ and check in which machine the job has been computed (hint: take a look at the end of the file) then connect to this particular machine (cadi...) and you have to write the following:
module avail module load gaussian/g03c2
To use the utility
Just type: formchk file.chk file.fchk