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Re: [cclib-users] Q-Chem TDDFT/RPA
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From: Karol L. <kar...@gm...> - 2014-12-03 01:02:22
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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...> 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...> > 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 >> >> >> >> ------------------------------------------------------------------------------ >> 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 >> _______________________________________________ >> cclib-users mailing list >> ccl...@li... >> https://lists.sourceforge.net/lists/listinfo/cclib-users >> > > |
