Contaminants

[scemama]

Molcas developers expressed the need for "spherical contaminants" in spherical AOs. It is not difficult to implement, probably just a boolean in the AO group and a little bit of documentation.

[kousuke-nakano]

Dear @scemama, what is "spherical contaminants"?

[scemama]

Dear @scemama, what is "spherical contaminants"?

Sorry, I did not see your message...
These are the functions that are removed when going from cartesian to spherical, for example the extra s-like function that would correspond to the 6th d orbital.