How to create .fchk files

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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 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 line is

PATH=$PATH:usr/local/g03.C02/g03

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 filename.chk filename.fchk

cubegen and more

Including this directory in the PATH or loading this modules will also allow you to have access to other utilities such as cubegen, wich will allow you to generate cube files.