[cclib-devel] Number of MOs

[Dr N. O'B. <no...@ca...>]

Dear Adam,

I think I've been confusing both of us. We use nbasis for the number of 
basis functions (or whatever the MOs are expressed in terms of in the 
mocoeff matrix). So we should use nmos (instead of nindep) for the number 
of molecular orbitals. In most cases nmos equals nbasis, but not always. 
The dimensions of mocoeff are then going to be (alpha/beta) x nmos x 
nbasis.

Regards,
 Noel