[molpro-user] non-consecutive frozen-core orbitals

아드리애나 올레타 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. 
If I 
am running a CCSD calculation for the diatomic NaBr molecule with 
basis set for the Na atom and CRENBL ECP + corresponding basis for 
the Br 
atom, by using G03 and MOLPRO the following problem occurs: 
When running 
these calculations with G03, five orbitals are frozen which 
correspond to 
the (1s2s2p) set of the Na atom. In the case of MOLPRO, the 
frozen orbitals 
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 
energetic ordering? 
Thank you 


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