Change dielectric constant in gas-phase calculations
Just Got Here
12:30:11 PM PDT - Wed, Jun 20th 2012
hi, is there a keyword to change the dielectric constant in a regular, gas-phase DFT calculation?

It could be used as a first approximation to a solvent.

Thanks!

WK

Just Got Here
12:42:26 PM PDT - Wed, Jun 20th 2012
The answer is No, you cannot. You would have to do a COSMO calculation.


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