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

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

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
>     <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... <mailto:pl...@un...>
>     http://www.iwr.uni-heidelberg.de/groups/compchem/personal/felix_plasser
>
>
>     ------------------------------------------------------------------------------
>     Comprehensive Server Monitoring with Site24x7.
>     Monitor 10 servers for $9/Month.
>     Get alerted through email, SMS, voice calls or mobile push
>     notifications.
>     Take corrective actions from your mobile device.
>     http://pubads.g.doubleclick.net/gampad/clk?id=154624111&iu=/4140/ostg.clktrk
>     <http://pubads.g.doubleclick.net/gampad/clk?id=154624111&iu=/4140/ostg.clktrk>
>     _______________________________________________
>     cclib-users mailing list
>     ccl...@li...
>     <mailto:ccl...@li...>
>     https://lists.sourceforge.net/lists/listinfo/cclib-users
>
>