[molpro-user] basis input error

[Philippe Halvick]

  Hello Molpro users,
I try to do a CASSCF calculation of the diatom CrH, with the
Bauschlicher-ANO basis set for Chromium and aug-cc-pvtz for Hydrogen.
I have tried various input with molpro2006.1:

BASIS
DEFAULT=avtz
Cr=Bauschlicher-ANO
END

basis={
default,avtz
cr=Bauschlicher-ANO
}

basis=avtz,cr=Bauschlicher-ANO

basis=Bauschlicher-ANO,H=avtz
 
All the input have given an error message, which is usually:
    Illegal basis input: CR=BAUSCHLICHER-ANO
or sometimes:
     Library entry CR     S BAUSCHLICHER-ANO     selected for orbital 
group  1
     LIBRARY EXHAUSTED

However, an examination of the /lib directory shows that the
Bauschlicher-ANO basis is available in the cwb.libmol file.
Thanks in advance for any helpful suggestion.

Regards
Philippe Halvick



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