Hi, the "case.outputst" file containing "TOTAL ENERGY (RYD)" for all atoms
of studied compoud. So, Is it the energy of "atom" in the solid or the
gaseous state? which is used to calculate the formation enthalpy or
cohesive energy, respectively.
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/[email protected]/index.html

Reply via email to