How to create .fchk files

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Revision as of 11:51, 12 May 2011 by 10.0.7.14 (talk) (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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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: 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:

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