[molpro-user] Basis set specification
Lorenzo Lodi
l.lodi at ucl.ac.uk
Thu Dec 6 00:04:28 GMT 2007
If I'm not mistaken the basis specification format has changed in molpro
2006.1 with respect to molpro 2002.6.
In particular, the example at pag. 81 of the 2006.1 manual doesn't seem
to work:
BASIS
DEFAULT=VTZ
O=AVTZ
H=VDZ
END
The version with curly brackets doesn't work either.
Is it possible at all to specify in a format similar to the old one
basis sets for individual atoms?
Lorenzo Lodi
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