Re: [cclib-users] Q-Chem TDDFT/RPA

[Felix P. <pl...@un...>]

Hi Karol, I am not really a TDDFT person either, so I can't say much 
about the physics of the Y vectors. But I think writing them into etsecs 
as virtual->occupied entries makes sense. Then it is clear what they are 
and any user of cclib can decide for themselves if and how to process them.

Best,
Felix

On 03/12/14 02:02, Karol Langner wrote:
> Hi Felix,
>
> I have given this some investigation and replied at length on github 
> where I created an issue: https://github.com/cclib/cclib/issues/154
>
> In short, I see no reason to omit the Y vectors (deexcitations). They 
> can be parsed and stored in cclib's etsecs attribute without 
> modification as a virtual->occupied (de)excitation. Is there any 
> reason to get rid of them?
>
> Best,
> Karol
>
>
> On Fri, Nov 14, 2014 at 11:31 AM, Felix Plasser 
> <pl...@un... <mailto:pl...@un...>> wrote:
>
>     Hi Karol,
>
>     Sure I am happy to release these input and output files into the
>     public domain. Do I have to do anything special about that?
>
>     For parsing you can also look at the corresponding code from TheoDORE:
>     https://sourceforge.net/p/theodore-qc/code/ci/master/tree/lib/file_parser.py#l435
>
>     The question in the case of RPA/TDDFT is what to do with the Y
>     vectors. I am just discarding them, since they are small anyway.
>     Otherwise you'd either have to add them, subtract them, or switch
>     the occupied and virtual indices to put them as a de-excitation. I
>     don't know ...
>
>     Felix
>
>     Am 14.11.2014 13:55, schrieb Karol Langner:
>>     Hi Felix,
>>
>>     If you release your file into the public domain, we will be happy
>>     to include the file into our regression suite (and fix it, of
>>     course).
>>
>>     Karol
>>
>>     On Fri, Nov 14, 2014 at 5:45 AM, Felix Plasser
>>     <pl...@un... <mailto:pl...@un...>> wrote:
>>
>>         Hi,
>>
>>         I just wanted to let you know that cclib fails if you try to
>>         parse a
>>         TDDFT/RPA (rather than TDDFT/TDA) file produced by Q-Chem
>>         with cclib.
>>
>>         Input file:
>>
>>         $rem
>>           method = b3lyp
>>           basis = sto-3g
>>           cis_n_roots = 5
>>           cis_ampl_print  1
>>           rpa = true
>>         $end
>>
>>         $molecule
>>           0 1
>>           C                  0.27867948   -1.36683162   0.00000000
>>           C                  1.32303041   -0.44173575   0.00000000
>>           C                  1.04434506    0.92484978   0.00000000
>>           C                 -0.27867948    1.36683162   0.00000000
>>           C                 -1.32303041    0.44173575   0.00000000
>>           C                 -1.04434506   -0.92484978   0.00000000
>>           H                  2.36595443   -0.79037726   0.00000000
>>           H                  1.86746094    1.65407997   0.00000000
>>           H                 -2.36595443    0.79037726   0.00000000
>>           H                 -1.86746094   -1.65407997   0.00000000
>>           C                 -0.58659169    2.87589931   0.00000000
>>           C                  0.36350188    3.80076420   0.00000000
>>           H                 -1.65647768    3.12394312   0.00000000
>>           H                  0.14429560    4.87693235   0.00000000
>>           H                  1.43338788    3.55272039   0.00000000
>>           C                  0.58659169   -2.87589931   0.00000000
>>           C                 -0.36350188   -3.80076420   0.00000000
>>           H                  1.65647768   -3.12394312   0.00000000
>>           H                 -0.14429560   -4.87693235   0.00000000
>>           H                 -1.43338788   -3.55272039   0.00000000
>>         $end
>>
>>         output file:
>>         https://ccuw.iwr.uni-heidelberg.de/UnsereWolke/public.php?service=files&t=6647292656910525f1902c5014518886
>>
>>         The program apparently fails when it tries to parse lines of
>>         the type
>>              X: D( 12) --> V( 13) amplitude = 0.0162
>>         The difference is that in the RPA case, it has to be
>>         specified whether
>>         one talks about the X or Y vector
>>
>>         Cheers,
>>         Felix
>>
>>         --
>>         Felix Plasser
>>         Interdisciplinary Center for Scientific Computing
>>         Ruprecht-Karls-University
>>         Im Neuenheimer Feld 368
>>         69120 Heidelberg
>>         Mobile: +49-151-651 27211 <tel:%2B49-151-651%2027211>
>>         E-mail: pl...@un...
>>         <mailto:pl...@un...>
>>         http://www.iwr.uni-heidelberg.de/groups/compchem/personal/felix_plasser
>>
>>
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>>
>


-- 
Felix Plasser
Interdisciplinary Center for Scientific Computing
Ruprecht-Karls-University
Im Neuenheimer Feld 368
69120 Heidelberg
Mobile: +49-151-651 27211
E-mail: pl...@un...
http://www.iwr.uni-heidelberg.de/groups/compchem/personal/felix_plasser