Posted by Marcin Andrzejak on October 12, 2010 at 16:03:08:
In Reply to: Second moment of charge for the PM-CAS states posted by Marcin Andrzejak on October 11, 2010 at 12:21:54:
Ok, just found out: in the definition of properties there have to be TWO spaces between 'MLTPL' and '2'
This is wrong
'MLTPL 2' 1
This is correct:
'MLTPL 2' 1
Quite hard to notice. Moreover, this is not necessary for dipole moments ('MLTPL 1'), for which there is correcting mechanism built in the code. But it is present only for the 1st order moments!
Needless to say that it is quite misleading, especially when the example in the manual says:
Properties
4
'MltPl_1' 1 'MltPl_1' 3
Clearly showing a single space in the property definitions... (The underline symbolises the space sign present in the original text)....