Polarizability and permittivity

[Gavroy]

hi

i am looking for a method to calculate the polarizability and permittivity of arbitrary compounds like e.g. oxygen. does anybody know an effective method for at least one of the two constants?

 

[DrDu]

static or frequency dependent?

 

[Gavroy]

well, i would prefer the last one, but static would do the job in most cases too...

 

[cgk]

in that case you can calculate the static polarizability with a finite field approach using many electronic structure programs. By this you invoke the Hellman-Feynman theorem and calculate the polarizability as numerical second derivative with respect to a finite electric field. Beware that you need very diffuse basis sets in order to calculate accurate polarizabilities. (doubly augmented Dunning-type sets or Sadlej-type sets). This approach is generally very accurate if high-level electronic structure methods can be employed (say, CCSD(T))

Permittivity is a different topic. This may require special software to get it right. The CFOUR-package probably has something to do it at coupled cluster level, but it might need some getting used to. At density functional level there may also be other packages, but I don't know about them.