[molpro-user] Octupole Moments via Finite Field
ccioce at mail.usf.edu
Wed Jun 26 05:45:03 BST 2013
Hi, I am wondering how to calculate octupole moments at the CCSD(T) level
of theory via the finite field method? I found an example which explicitly
does this for quadrupole moments (snippet below), but could not find
anything for octupole moments. Any help would be appreciated, thank you!
quadzz(m)=(e(k+n)-e(k+2*n))/(field(2)-field(3)) ! quadrupole moment as
first energy derivative
! polarizability as second derivative
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