Re: [cclib-devel] etsecs conversions

[Karol L. <kar...@kn...>]

OK, now all the parsers read in the "raw" coefficients - which mean the jaguar 
parser divides them by sqrt(2.0). I added tests for etenergies and etsecs to 
check across parsers, basing on the values from the GAMESS test (water for 
CIS/STO-3G - see my most recent commit).

The values of etenergies look good - although I had to give a tolerance of 
50cm-1 (is that alot?).

But, there seems to be a problem related to the excitation coefficients (which 
need a tolerance above 0.0005, by the way). Namely, some of the coefficients 
printed by Gaussian have different signs than the ones printed by GAMESS 
(observe also that the ones given by Jaguar are consistently with an extra 
minus compared to GAMESS). This is probably due to the symmetry type (A1, B1, 
A2, ...). I don't know what the relation is, however, and we should 
standardize this. Any ideas? Notice that the appropriate new test in 
testCI.py fails.

Karol

-- 
written by Karol Langner
Tue Mar 27 19:45:33 CEST 2007