How to create .fchk files: Difference between revisions
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To transform chk file to fchk: | To transform chk file to fchk: | ||
''' | |||
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 | ||
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save it, and execute ". .bashrc" or ". .bash_profile". | save it, and execute ". .bashrc" or ". .bash_profile". | ||
For kimik, and G03 the corresponding lines is PATH=$PATH:usr/local/g03.C02/p03 | For kimik, and G03 the corresponding lines is PATH=$PATH:usr/local/g03.C02/p03 | ||
'''In CESCA:''' | '''In CESCA:''' | ||
Revision as of 11:53, 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 transform chk file to fchk:
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: