Ar Basis set error

[Peter Knowles]

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.

Peter

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:
 > http://www.tc.bham.ac.uk/molpro/current/molpro_basis
 > 
 > Regards,
 > 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.
WWW http://www.tc.bham.ac.uk/~peterk/