[molpro-user] Relativistic corrections to first- and second-order properties

Leonid Shirkov leonid.shirkov at gmail.com
Thu Mar 1 10:33:46 CET 2018

Dear Molpro Authors/Experts/Users,

I want to calculate the relativistic corrections to the static and
dynamic properties such as multipole moments and polarizabilities as
expectation values.

As I understand, there are no reasons why I can't use DKH/X2C
approaches in this case?
Another way is to use the ECP basis sets, but I am not sure if it is
correct, because
e.g. MP2 polarizabilities can be calculated only without frozen core
orbitals, i.e.
{ mp2

My main interest relates to these properties at CCSD level, so two
sample inputs are attached,
one with ECP and the other one with dkroll=1.

Thank you in advance!

Best regards,
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