[cclib-users] cclib.method

[Chengju W. <fra...@gm...>]

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.*