MOLPRO

11 BASIS INPUT 73
BASIS,ROOS(3s2p1d/2s)
generates a 6-31G*-sized basis set from the Roos ANO compilation.
11.5 Default basis sets for individual atoms
Different default basis sets for individual atoms can be specified one one-line BASIS commands
by adding after the default basis atom1=name1, atom2=name2,. . . , where atomi are the chemical
symbols, and namei are the associated basis set names. The name conventions for the atom
specific basis sets work exactly as described above for default basis sets. Examples:
basis=vtz,h=vdz
uses cc-pVTZ as a general default, but for hydrogen atoms cc-pVDZ is used.
basis,vtz,h=vdz
or
basis,default=vtz,h=vdz
are equivalent to the above. Note that the default basis has to be specified before any atom
specific sets.
11.6 Basis blocks
More specific basis set definitions for individual atoms can be given BASIS input blocks, which
have the following general form:
BASIS
SET,setname1,[options]
DEFAULT=name
atom1=name1
atom2=name2
primitive basis set specifications
SET,setname2,[options]
...
END
Instead of the BASIS . . . END block one can also use the structure BASIS={...}
Any number of basis sets can be be given in a basis block. The definition of each basis sets is
started by a SET directive, on which the name of the basis and further options can be specified.
By default, the first set in a basis block is the orbital basis, and in this case the directive
SET,ORBITAL can be omitted.
DEFAULT specifies the default basis set, exactly as on one line basis input. It can be followed
by specifications for individual atoms, e.g. O=AVTZ. The default and atom specifications can
also be merged to one line, separated by commas, e.g.
DEFAULT=VTZ,O=AVTZ,H=VDZ
Here the basis sets AVTZ, VDZ overwrite the default basis set VTZ for the atoms O and H,
respectively. This is exactly as described in section 11.5 for one-line basis inputs.