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

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

(duplicate) You need to edit test\testdata

2008/7/21 Adam Tenderholt <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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