[molpro-user] Using basis sets from turbomole library.

[Gerald Knizia]

Dear Sasha,
Maybe I am wrong, but I was of the impression that I added all the dhf
sets to the Molpro library. For example, the following input works for
me:

  geometry={Rb}
  basis=dhf-tzvp
  {df-rks,pbe; wf,spin=1}

(and produces the same output as basis=tzvp, which uses dhf- sets for
elements which have one, and def2 sets for the rest).

I also recommend caution regarding basis sets obtained from the
Turbomole web site. When I used it to generate the original
def2-*.libmol files, it produced massive amounts of errors, many of
which were very subtle. It might still help if you would file a bug
report to the Turbomole developers.
-- 
Gerald Knizia

On Mon, 2014-01-27 at 19:42 +0400, sasha medvedev wrote:
> Hello, molpro users.
> Unfortunately, basis sets from turbomole library
> (http://www.cosmologic.de/basis-sets/basissets.php) don't contain the
> contraction coefficients 
> for some exponents. For instance, look at DHF-TZVP basis set for a Rb
> atom:
> basis={
> ! RB dhf-TZVP
> s RB, 7.4744618040,6.7296180594,2.7816640004,0.53452175148,0.22368793034,0.32410407052E-01,0.14171047424E-01
> c,1.2, 0.26971657922,-0.42652758235
> c,3.3, 1.0000000000
> c,4.4, 1.0000000000
> c,5.5, 1.0000000000
> c,6.6, 1.0000000000
> c,7.7, 1.0000000000
> p RB, 5.6720643194,3.3320183956,0.80150054910,0.36302220227,0.15733924392,0.40000000000E-01,0.16000000000E-01
> c,1.3, 0.44159389068E-01,-0.17917552036,0.43630668278
> c,4.4, 0.58627201751
> c,5.5, 1.0000000000
> c,6.6, 1.0000000000
> c,7.7, 1.0000000000
> d RB, 0.80,0.25907866956,0.42507438045E-01,0.11909276840E-01
> c,1.2, 0.3200000000,1.0000000000
> c,3.3, 1.0000000000
> c,4.4, 1.0000000000
> f RB, .4
> c,1.1, 
> ! F. Weigend, A. Baldes; J. Chem. Phys. 133, 174102 (2010).
> }
> 
> Pay your attention to the last line ( c,1.1, )
> Molpro doesn't run, if this number is omitted. The end of the *.out
> file in such case:
> 
> Too many contractions requested from library
> 
>  GLOBAL ERROR fehler on processor   0         
> 
> So, I add the missing contraction coefficient(=1.0000000000) by
> myself.
> Am I right? 
> Why are contraction coefficients omitted in turbomole basis set
> library?
> 
> Alexander Medvedev,
> student of the 5th course
> of MSU, chemistry department,
> chair of laser chemistry.
> 
> http://www.cosmologic.de/basis-sets/basissets.php
> 
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