[cclib-devel] CI and TDDFT

[Noel O'B. <bao...@gm...>]

Dear all,

The handling of the etsecs is likely to have changed for CI due to my
latest checkin. I hope this is not a problem. I am currently trying to
standardise the values of etsecs for all calculations (using tests),
but am only halfway. I need to carry out some TD-DFT calculations on
unrestricted calculations and sort these out at the same time as
handling the CI calculations.

The policy I am following is that for every type of calculation, the
sum of the squares of the etsecs values is close to 1...

Noel