Re: [cclib-devel] adf and td-dft

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

2008/7/18 Adam Tenderholt <a-t...@st...>:
> I'm looking to support parsing TD-DFT calcs in ADF, but we still need
> to create a TD test file (dvb_td). Are there a certain number of
> excitations that should be in this file? Are we handling both triplet
> (spin-forbidden) and singlet (spin-allowed) excited states?

Looking at testTD.py, there's either 5 or 10 excitations. For programs
that calculate triplet and singlet excitations separately, there are
separate tests.

We also have tests for unrestricted calculations, in testTDun.py.

> Adam
>
>
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