Thermochemistry - molecule/slab complexation Gibbs

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mdsimula...@gmail.com

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Oct 19, 2021, 8:26:59 PMOct 19
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Hello,

I am calculating the complexation energy of some small fragments complexing with a metal slab.  Is it possible to calculate thermochemistry data for a slab complex?  In the vibrational analysis section, it states that thermochemistry is only valid for gas phase structures:  https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html

If more information regarding the system is needed, please let me know.

Cheers,
Kenny

mdsimula...@gmail.com

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Nov 4, 2021, 12:10:30 PMNov 4
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Hello all,

I'm going to bump this because I'm interested in calculating thermochemistry on a slab material.

Thanks,
Kenny
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