[molpro-user] JKFIT basis set for Na+ ? (density fitting basis set)

[Hanusha Bhakhoa]

Dear All,

I am trying a local correlated density fitting computation at CCSD(T) level
[DF-LUCCSD(T)].

My molecule (neutral molecule) is rather big (36 atoms) which comprises of
Na+ cation. Therefore, I want to consider the core electrons (2s and 2p) of
Na+ in the local correlated computation.

I opted for a correlation consistent basis set which considers core
correlation, namely the wcvdz for sodium. The following is the basis set
section from my input file:

"basis={
default,avdz
Na=wcvdz
set,mp2fit
default,avdz/mp2fit
Na=wcvdz/mp2fit
set,jkfit
default,avdz/jkfit
Na=def2-SVP-JKFIT
}"

However, my output file suggests that the JKfit basis set for sodium is not
available in the library (despite the fact that molpro library provide some
jkfit basis set for sodium). Running the above molpro computation results
in

"Basis set:  MP2FIT
 Basis size:  1657
 Attributes:
 Sphericals:   T
 LIBRARY EXHAUSTED
  Searching for Na I DEF2-SVP-JKFIT
  Library contains the following bases:
 ? Error
 ? Basis library exhausted
 ? The problem occurs in Binput"

Please also note that I tried other JKfit basis set namely the univ-JKFIT ,
univ-JFIT , etc. Yet, it seem that the software does not recognize these
basis set for sodium.

Is it a problem related to the software or I am going the wrong way?

Please advice.

Thank you.

Kind regards,
Hanusha
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