Dear Sikander Azam,
there seems to be agreement that DFT calculates the ground state, and that this state is occupied at T=0 K. So there are two cases:
1) If comparison with your experiment works at some finite temperature it stands to reason that the probability of observing the ground state is large. Thermodynamics tells you that this should be the case when excitation energies (at least for operators related to your experiment) are large compared to thermal energy.
2) If comparison with your experiment does not work ... you might look in this mailing list if you did something wrong in the calculations. Or your computational model of the situation is wrong. Or your system is not in the ground state. Or ...
Best luck with your coparisons Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 09.06.2015 12:02, schrieb sikandar azam:
Dear All Please answer me this question explain why zero kelvin DFT based calculations are compared with experimentally calculated values at >0 K temp" with regards sikander _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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