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

ZOUWL qcband at gmail.com
Sun Mar 4 03:36:17 CET 2018

Dear Leonid,

According to our tests of X2C properties, their non-relativistic formulas
(i.e. relativistic density matrix with non-relativistic Hamiltonian) are
good enough at least for 5d metals.

Best regards,

On Thu, Mar 1, 2018 at 5:33 PM, Leonid Shirkov <leonid.shirkov at gmail.com>

> 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
> core,0
> polari,dm,qm}
> 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,
> Leonid
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