How to create .fchk files: Difference between revisions
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New page: To create fchk files to be opened by GaussView and represent orbitals ... you need the formchk utility (http://www.gaussian.com/g_tech/g_ur/u_formchk.htm) To transform chk file to fchk:... |
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go back to [[Main Page]], [[Computational Resources]], [[GAUSSIAN]], [[G09]] | |||
To create fchk files to be opened by GaussView and represent orbitals ... you need the formchk utility (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 transform chk file to fchk: | To transform chk file to fchk: | ||
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: