Re: [cclib-devel] orbitals for correlated methods

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

> Now to the issue in cclib...
> I acted hastily on adding the nocoeffs attribute. There are many  
> types of
> orbital coefficients (NOs, NBOs, optimized MCSCF coefficients) and  
> I now see
> it is better to leave only one attribute for parsing them all. My  
> incentive
> was that sometimes both MO and NO coefficients are printed (see the
> GAMESS-US/water_cis* tests for example) and you may need both (I  
> often do).
> It is more natural for mocoeffs to contain both sets of  
> coefficients - so
> that it would be a list of length 2 (or 4 for unrestricted  
> calculations).
> Similarly, if coefficients are printed in each step of a N-step  
> geometry
> optimization, they should also be parsed and appended in every  
> step, giving a
> length N list (or 2*N).

For the unrestricted calculation, are you proposing indices 0/1 are  
for the alpha/beta MOs, and 2/3 for the alpha/beta NOs? Or something  
else? Also, how do you propose determining whether a calculation is a  
4-step restricted with just MOs or a single step unrestricted  
calculation with both MOs and NOs?

Adam