# MOPAC: can we run THERMO immediately after the geometry optimzation?

With MOPAC, I am trying to set up single run with geometry optimization followed by calculation of THERMOdynamic parameters.

Is there viable way for that?

• It will surely be possible by bash scripting, but you should check the optimized structures are sensible, converged and actually the conformer you are interested in. – TAR86 Dec 31 '19 at 14:05

OK, in between I found it, it is the GEO_DAT keyword, for example, reading in previously converged PM7 geometry of methane:
 AUX LARGE CHARGE=0 SINGLET  GEO_DAT="metan_geomopt_pm7.arc" THERMO(298,298)  PM7