11.5 Default basis sets for individual atoms

Different default basis sets for individual atoms can be specified with 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:


uses cc-pVTZ as a general default, but for hydrogen atoms cc-pVDZ is used.




are equivalent to the above. Note that the default basis has to be specified before any atom specific sets.

molpro@molpro.net 2019-09-18