Re: [cclib-devel] orbitals for correlated methods

[Adam T. <a-t...@st...>]

> I wrote about this some time ago (see the above), and some thinking  
> made me
> confident to create a new attribute - nocoeffs. Natural orbitals are
> mathematically totally different numbers than MO coefficients,  
> although their
> print-out usually looks very similar. I added code for them in  
> Gaussian and
> GAMESS for CIS and MP2 - see my commit for details.

Out of curiosity, how do natural orbitals for correlated methods  
differ from those determined from DFT MOs during Weinhold's natural  
bond orders (NBO) method?

Adam