[molpro-user] cartesian keyword and core orbitals

[Dima Khoroshun]

Dear Molpro Users!

It looks like using "cartesian" together with heavy elements, which have D
orbitals in their cores (as is usually defined), results, strangely, in an
extra core orbital. That is, an extra (s) orbital is confused for an extra
pair of core electrons.

Below is an input for Br-, which has 14 core orbitals (1s2s2p3s3p3d). But
when this input is run, 15 orbitals are frozen.

When the "cartesian" keyword is removed, 14 orbitals are frozen.

Is this how it is supposed to be?

Sincerely,
Dmitry Khoroshun
dima at mpi-muelheim.mpg.de

***,comment
memory,10,m

cartesian

basis=VDZ

geomtyp=xyz
geometry={
1
geometry
Br,0.000000,0.000000,0.0
}

hf
wf,36,1,0

mp2