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:== | |||
'''In ICIQ clusters:''' | '''In ICIQ clusters:''' | ||
For Kimik2; you need to add the following line in your .bashrc or .bash_profile | |||
For Kimik2; you need to add the following line in your .bashrc or .bash_profile: | |||
PATH=$PATH:/opt/G09/g09 | PATH=$PATH:/opt/G09/g09 | ||
save it, and execute ". .bashrc" or ". .bash_profile". | save it, and execute ". .bashrc" or ". .bash_profile". | ||
For kimik, and G03 the corresponding | |||
For kimik, and G03 the corresponding line is | |||
PATH=$PATH:usr/local/g03.C02/g03 | |||
'''In CESCA:''' | '''In CESCA:''' | ||
You have to be in your directory in /cescascratch/ and check in which machine the job has been computed (hint: take a look at the end of the file) then connect to this particular machine (cadi...) and you have to write the following: | You have to be in your directory in /cescascratch/ and check in which machine the job has been computed (hint: take a look at the end of the file) then connect to this particular machine (cadi...) and you have to write the following: | ||
module avail | module avail | ||
module load gaussian/g03c2 | |||
== To use the utility == | |||
Just type: | Just type: | ||
formchk | |||
formchk filename.chk filename.fchk | |||
== cubegen and more == | |||
Including this directory in the PATH or loading this modules will also allow you to have access to other utilities such as cubegen, wich will allow you to generate cube files. | |||
Latest revision as of 13:41, 20 May 2011
go back to Main Page, Computational Resources, GAUSSIAN, G09
To create .fchk files to be opened by GaussView and represent orbitals ... you will need the formchk utility to transform your .chk files into .fchk files (http://www.gaussian.com/g_tech/g_ur/u_formchk.htm).
To be able to use the utility:[edit]
In ICIQ clusters:
For Kimik2; you need to add the following line in your .bashrc or .bash_profile:
PATH=$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[edit]
Just type:
formchk filename.chk filename.fchk
cubegen and more[edit]
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.