The following options provide additional output in the Mulliken population analysis within the property module:
print "overlap population"
print "ao gross population"
print "atomic overlap population"
Thanks,
Bert
Quote:Chloe Jun 5th 2:09 pmHi,
I used to work with NwChem6.0. Doing a property calculation with the keywork Mulliken used to print me the overlap populations. But now that I have switched to NwChem6.1, it doesn't anymore. Is this an installation problem or has anything changed in the code? Is there a new keyword for this option?
Thanks,
Chloe |