Hi, I have a single crystal .cif file and I want to see the electronic distributions under 1GPa pressure and the corresponding structure. How can I get the optimized structure? Can Gaussian be used for this conditions?
of course you can, you can specify that using the
Pressure =
after the freq keyword
Please see my publications for more info
@Banchhanidhi Prusti
Dear Banchhanidhi,
Please note that neither pressure (P) nor temperature (T) can affect your geometry within optimization. In other words, you cannot expect that your geometry (bonds distance, bonds angle, and dihedral angles) is affected by a change in pressure or temperature, even you consider a very high P or T.
These parameters (P or T) can only affect the absolute values of thermochemical functions (U, H, S, G) obtained via a frequency calculation. In fact, and depending on the phase (state) of your system, translational, rotational, as well as vibrational partition functions can be affected by P and T. Consequently, a change in the contribution of corresponding thermochemical values is expected due to a change in P or T.
Regards,
Saeed
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