Re: [cclib-users] cclib.method

[Adam T. <ate...@gm...>]

Hi Chengju,

Sorry for the late reply. Your error is a bit odd, and I'm not sure
where the code is failing. Can you send us the aonames parsed by
cclib? If that's not available, send fonames.

Cheers,

Adam


On Thu, Dec 29, 2011 at 9:30 PM, Chengju Wang
<fra...@gm...> wrote:
> Dear all.
>
> I hope someone here can help me to analysis my GAMESS log file. Thank you.
>
> I tried to use cclib to extract the pdos, but have met with the following
> problem.
>
>  >>> from cclib.parser import GAMESS
>  >>> from cclib.method import CSPA
>  >>> s=GAMESS("test.log")
>  >>> ps=s.parse()
>  [GAMESS test.log INFO] Creating attribute atomcoords[]
>  [GAMESS test.log INFO] Creating attribute atomnos[]
>  [GAMESS test.log INFO] Creating attribute gbasis[]
>  [GAMESS test.log INFO] Creating attribute nbasis: 2343
>  [GAMESS test.log INFO] Creating attribute charge: 0
>  [GAMESS test.log INFO] Creating attribute mult: 1
>  [GAMESS test.log INFO] Creating attribute homos[]
>  [GAMESS test.log INFO] Creating attribute natom: 340
>  [GAMESS test.log INFO] Creating attribute aooverlaps[]
>  [GAMESS test.log INFO] Creating attribute scftargets[]
>  [GAMESS test.log INFO] Creating attribute scfvalues[]
>  [GAMESS test.log INFO] Creating attribute scfenergies[]
>  [GAMESS test.log INFO] Creating attribute moenergies[]
>  [GAMESS test.log INFO] Creating attribute mosyms[]
>  [GAMESS test.log INFO] Creating attribute nmo: 2343
>  [GAMESS test.log INFO] Creating attribute mocoeffs[]
>  [GAMESS test.log INFO] Creating attribute atombasis[]
>  [GAMESS test.log INFO] Creating attribute aonames[]
>  [GAMESS test.log INFO] Creating attribute coreelectrons[]
>  >>> m=CSPA(ps)
>  >>>>>> len(m.fragresults[0])
>  2343
>  >>> len(m.fragresults[0][0])
>  204
>
> Why is it not 340 here?
>
>
> Sorry, the log file is too big to be attached.
>
>
> My input key words:
>
>  $CONTRL SCFTYP=RHF RUNTYP=ENERGY MAXIT=60 MULT=1 $END
>  $CONTRL MOLPLT=.TRUE. PLTORB=.TRUE. NPRINT=3 $END
>  $SYSTEM TIMLIM=525600 MWORDS=9000 $END
>  $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
>  $SCF DIRSCF=.TRUE. $END
>  $STATPT OPTTOL=0.0001 NSTEP=2000 $END
>  $DATA
>
> There is no such problem found for my testing runs on smaller systems
> (~100), i.e.: len(m.fragresults[0][0] always equals to natom.
>
>
>
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