Re: [cclib-devel] three things

[Noel O'B. <no...@ca...>]

On Mon, 2006-04-10 at 10:51 -0700, Adam Tenderholt wrote:
> > 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.

Maybe there's an easier solution. I've been looking at the ADF manual
online. Try "Print Smat". It appears to print an overlap matrix of basis
functions. If true, I think this may solve our problems.

> Any thoughts?
> 
> Adam
> 
> 
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