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

[Karol L. <kar...@gm...>]

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...>
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
> E-mail: pl...@un...
> http://www.iwr.uni-heidelberg.de/groups/compchem/personal/felix_plasser
>
>
>
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