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12

To extend your 0K energies to finite temperature, you essentially need to add up the different sources of entropy. Some examples as reviewed by Hickel et al. [1]: Vibrational entropy (usually split into harmonic and anharmonic contributions) Electronic entropy Magnetic entropy Configurational entropy Each of these contributions has some underlying theory ...


7

Any parameters are better than no parameters. Part of using a FF is checking that results make sense, so if you can find something in this bare market for anions, try it. Proof will be in the pudding. LigParGen can only generate ions between -2 and +2 charge, so $\ce{PO4^3-}$ is out. When I tried with $\ce{SO4^2-}$, it did not work. $\ce{H2SO4}$ also did not ...


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