Re: [cclib-devel] adf and symmetry > C1

[Noel O'B. <noe...@ma...>]

>-- Original Message --
>From: Adam Tenderholt <a-t...@st...>
>Subject: Re: [cclib-devel]  adf and symmetry > C1
>Date: Mon, 2 Oct 2006 15:57:21 -0700
>To: "Noel O'Boyle" <noe...@ma...>
>
>
>> I also had some problems with ADF files with E symmetries (which  
>> involved
>> a bug fix or two back in August). It might be good to see whether  
>> the parser
>> also handles correctly the mocoeffs in ADF/ADF2005.01/Os3(CO)12- 
>> D3h.out.
>
>As far as I can tell, the Os3(CO)12-D3h.out file works. I looked a  
>couple of the mocoeffs and ran an MPA using PyMOlyze with Os z2, Os  
>rest, C, and O fragments. The mocoeffs numbers matched, although it's  
>not easy to check if they occur at exactly the correct spot due to  
>the symmetry grouping of the aonames. The MPA matched for the MOs  
>around the homo-lumo gap within a small error, which I've always  
>assumed is due to ADF not printing contributions less than 1%.
>
>If anyone wants to look in more depth than I have, be my guest....

Sounds like you've done a comprehensive job.

>And as this is a huge improvement over the previous ADF code, I think  
>it should make it into the 0.6 release.

Since it's dragged on a bit, let's now say that everything will be includ=
ed,
except obviously new features.

>Adam
>