Ar Basis set error
jkerkin at cc.uoa.gr
Wed Jan 17 15:40:23 GMT 2001
There exists an error in the aug-cc-pV5Z h functions for Argon, in the
Molpro 2000.1 basis set library.
There are two h primitives which should be left uncontracted. Instead,
Molpro defines a "contraction" to 5 (!) h functions with all coefficients
When I tried to use the basis set, I got 55 more functions in the basis
set, but I didn't let the calculation finish to see if they are actually
used in the calculation. You can see them by asking Molpro to type the
basis for you.
However, if you write the basis set in the input by hand, (or import the
basis set from the PNNL library), there exists no problem.
This error also exists in the online Molpro basis set database:
Department of Chemistry
University of Athens, Greece
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