[molpro-user] Octupole Moments via Finite Field

[Christian Cioce]

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!

k=0
n=#method
do m=1,#method
k=k+1
energ(m)=e(k)
quadzz(m)=(e(k+n)-e(k+2*n))/(field(2)-field(3)) ! quadrupole moment as
first energy derivative
dpolz(m)=(e(k+n)+e(k+2*n)-2*e(k))/((field(2)-field(1))*(field(3)-field(1)))
! polarizability as second derivative
enddo


Best,
Chris
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