[molpro-user] Question on F12 calculation for He atom
knizia at theochem.uni-stuttgart.de
Fri Aug 28 11:25:23 BST 2009
On Thursday 27 August 2009 15:09, Yoshihiro Sumiyoshi wrote:
> I have been trying to calculate potential energy surfaces for complexes
> consisting of He atom at the UCCSD(T)-F12/aug-cc-pVQZ level of theory
> by Molpro 2009.1. Unfortunately, it does not work.
> In contrast, I could calculate successfully for complexes consisting of
> Ne atom with the same level of theory.
> I am not sure where the difference between He and Ne comes from.
Apparently there is no AVnZ/JKFIT basis set for the He atom. The paper where
the other ones are from (PCCP 4, 4285 (2002),
http://dx.doi.org/10.1039/b204199p ) does indeed not specify one. However,
there are universal JKFITing sets available from the Turbomole library at
http://www.ipc.uni-karlsruhe.de/tch/tch1/TBL/tbl.html (it can also output
Molpro format), and the def2-QZVPP/JKFIT set from there would probably work
for this purpose (but we didn't try!):
! He def2-QZVPP/JKFIT, F. Weigend, J. Comput. Chem. 29, 167 2008 .
s He, 66.205029000,13.171713600,3.1622361000,0.81536220000
p He, 9.6128819820,3.2042939700,1.1643102000
d He, 7.6739799000,0.98779470000
If this is too complicated or does not do the trick, the following should also
The MP2FIT sets are larger, however, and less well suited for Fock matrix
fitting. For RI they may be better than the JKFIT sets.
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