[molpro-user] non-consecutive frozen-core orbitals
aolleta at postech.ac.kr
Wed Jun 15 13:35:32 BST 2005
would like to get some help related to how to specify the orbitals that
should be frozen, if they are not in ascending order of energy.
am running a CCSD calculation for the diatomic NaBr molecule with
basis set for the Na atom and CRENBL ECP + corresponding basis for
atom, by using G03 and MOLPRO the following problem occurs:
these calculations with G03, five orbitals are frozen which
the (1s2s2p) set of the Na atom. In the case of MOLPRO, the
additionally include the five 3d orbitals of bromine,
totalling to a number
of ten core orbitals.
Although the approach of Molpro seems more
consistent, I would like to be
able to reproduce the G03 calculation by
performing the same type of
calculation (with the five core orbitals
1s2s2p(Na)) using Molpro, and at
the same time correlate the 3d orbitals of
Since these 3d orbitals lie energetically in between the 1s(Na) and
2s(Na) orbitals, it is not possible to freeze 1s2s2p(Na) only by
specifying "core,5" (i.e., "core,3,1,1,0" in C2v symm).
Rather, 1s(Na) and
four of the five 3d orbitals of Br are frozen, while
one 3d orbital and
2s2p(Na) are correlated.
Is there a possibility to freeze orbitals,
which are not in consecutive
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