thermochemistry

mottarello motta... at hotmail.com
Tue Apr 24 15:53:36 CEST 2012


Hello
 I know that in gaussian09, when a frequency analysis is performed you
obtain also thermochemistry information regarding the thermal
corrections on the calculated energy (enthalpy, entropy and free
energy corrections). Does exist a similar tool in cp2k or in external
codes?
Thanks
Alessandro


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