[cclib-devel] [ cclib-Bugs-1784327 ] Can't handle GAMESS TD-DFT

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Bugs item #1784327, was opened at 2007-08-29 11:23
Message generated for change (Settings changed) made by langner
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Category: Parsers
Group: None
>Status: Closed
>Resolution: Out of Date
Priority: 5
Private: No
Submitted By: Noel O'Boyle (baoilleach)
Assigned to: Nobody/Anonymous (nobody)
Summary: Can't handle GAMESS TD-DFT

Initial Comment:
Vitaliy Gorbenko contacted GaussSum. It seems that cclib can't handle GAMESS and PC GAMESS TD-DFT. I haven't verified the problem.

He provided an input and output file but I include here only the keywords for the input:

GAMESS:
 $CONTRL SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE $END
 $SYSTEM TIMLIM=3000 MWORDS=50 $END
 $BASIS  GBASIS=N21 ngauss=3 NDFUNC=1 $END
 $TDDFT NSTATE=10 $END
 $DAT

He also reported problems with PC GAMESS:

 $CONTRL SCFTYP=RHF CITYP=CIS COORD=CART MAXIT=1000 $END                      
 $SYSTEM TIMLIM=3000 MEMORY=10000000 $END                                       
 $BASIS  GBASIS=N21 ngauss=3 NDFUNC=1 $END                                      
 $SCF DIIS=.F. SHIFT=.T. SOSCF=.T. $END                                         
 $CIS NSTATE=80 ISTSYM=0 ISTATE=1 $END                                          
 $DAT

and also:

 $CONTRL SCFTYP=RHF DFTTYP=B3LYP CITYP=TDDFT COORD=CART MAXIT=1000 $END       
 $SYSTEM TIMLIM=3000 MEMORY=10000000 $END                                        
 $BASIS  GBASIS=STO ngauss=3 NDFUNC=1 $END                                      
 $SCF DIIS=.F. SHIFT=.T. SOSCF=.T. $END                                         
 $TDDFT NSTATE=80 ISTSYM=0 ISTATE=1 TDA=.t. $END                                
 $DAT


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>Comment By: Karol Langner (langner)
Date: 2012-11-05 13:26

Message:
We've been handling TD logfiles for some time now, and I believe these
input decks are covered by the unit tests.

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Comment By: Noel O'Boyle (baoilleach)
Date: 2007-11-06 07:47

Message:
Logged In: YES 
user_id=850620
Originator: YES

The problem appears to be that etoscs is not parsed. I am looking into
this...

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