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

[Adam T. <a-t...@st...>]

I've updated the adfparser in trunk to handle (restricted) TD calcs.

I wasn't able to get testTD.py working by just adding an appropriate  
class. What else do I need to do?

Adam

On Jul 20, 2008, at 11:00 AM, Noel O'Boyle wrote:

> 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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