Ar Basis set error
peterk at tc.bham.ac.uk
Wed Jan 17 18:13:49 GMT 2001
This is a known problem that has been fixed in the development version
of the code. Please accept our apologies for not also providing a
patch for 2000.1; this has now been attended to, and you should
install patch cc_libmol.
Kerkines Ioannis wrote at 17:40 on 17 January 2001:
> Dear all,
> 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
> marked "0.00000000"
> 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:
> Ioannis Kerkines
> PhD Student
> Department of Chemistry
> University of Athens, Greece
Prof. Peter J. Knowles
Email P.J.Knowles at bham.ac.uk Phone +44-121-414-7472 Fax +44-121-414-7471
School of Chemistry, Univ. of Birmingham, Edgbaston, Birmingham, B15 2TT, UK.
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