Author Topic: COSMO self-energy  (Read 3370 times)

BerndDoser

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COSMO self-energy
« on: July 23, 2013, 02:45:13 pm »
Hello,

is it possible to extract the COSMO self-energy (the electrostatic energy by interactions between the COSMO charges) from Turbomole output?

Best regards,
Bernd

diedenho

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Re: COSMO self-energy
« Reply #1 on: July 25, 2013, 11:18:06 am »
Hi Bernd,

the dielectric energy is Ediel = 1/2 f(eps) q * phi(sol)

with:
f(eps)    = (eps-1)/(eps+0.5)
eps       = dielectric constant
q          = vector of screening charges on the segments
phi(sol)  = vector of solute potential on the segments
*          = dot product

this can be written as:
Ediel = -1/2 f(eps) q A q

with:

A = coulomb matrix of the charge-charge (screening charges on the segments) interactions.

So, if you like to get something like q A q or 1/2 q A q, the value can be easily calculated form Ediel.

You can find a few more more formulae at:
page 134
http://zam581.zam.kfa-juelich.de/nic-series/volume25/nic-series-band25.pdf

Hope this helps,
Michael