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Next: 11.7 Auxiliary basis sets Up: 11 BASIS INPUT Previous: 11.5 Default basis sets   Contents   Index   PDF

11.6 Basis blocks

More specific basis set definitions for individual atoms can be given in 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 set 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.

The specifications SET, DEFAULT, atom=name are all optional. If DEFAULT is not given, the previous default, as specified on the last previous BASIS card, is used.

Several BASIS cards and/or blocks can immediately follow each other. Always the last specification for a given atom and setname is used (the default setname is ORBITAL).

If a basis is not specified at all for any unique atom group, then the program assumes VDZ.



Next: 11.7 Auxiliary basis sets Up: 11 BASIS INPUT Previous: 11.5 Default basis sets   Contents   Index   PDF

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molpro@molpro.net 2017-12-14