Re: [cclib-devel] three things

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

> I guess my question is, is it possible to translate the mocoeffs matrix
> from being based on the Symmetry Adapted Linear Combinations (or
> whatever) to being based on the original atomic orbitals. Isn't this
> what we need to do to make it possible to do our population analyses?
> We're not interested in how much 1/sqrt(2) (C1s + C2s) contributes to a
> particular molecular orbital, but in how much C1s contributes.

This should be possible since the coefficients of each atomic orbital in a 
SALC orbital is printed. I see three challeges/problems:

First, there are only two significant figures printed for these aoname/SALC 
coefficients, which I feel isn't enough since the mocoeffs often have 5 or 
more sigfigs. I suppose for now, we can use the actual value 1/sqrt(2) when 
we find 0.71 and address other possibilities as they come up.

Second, is splitting up the SALC overlap matrix trivial like for the mocoeffs? 
My intuition says no, but I can't think of an example.

Third, I can't think of a trivial way to do all of this. We'd probably have to 
read everything in, do some list/dictionary magic, and at the end, convert 
the SALC matrices to aoname matrices.

Any thoughts?

Adam