I am currently carrying out ADF calculations on the actinide-containing
molecules, using both a 5d core and a 6p core. I would like to be able to omit
the metal 7p orbital contribution from the latter calculations and so bring
the Mulliken p populations to 0.0000. Any suggestions?

Regards,

Emma O'Grady
UCL
Received on 2001-04-23 14:22:13