Re: [cclib-users] Orca 2.9.0 error

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

Hi Melchor,

Sorry for the delay. I've finally looked into your parse error. The problem
is the output from the SCF convergence. For instance, it your file, it is:

--------------
SCF ITERATIONS
--------------
               ***  Starting incremental Fock matrix formation  ***

                         ----------------------------
                         !        ITERATION     0   !
                         ----------------------------
   Total Energy        :    -377.995940441385 Eh
   Energy Change       :    -377.995940441385 Eh
   MAX-DP              :       0.104636203272
   RMS-DP              :       0.004511416837
   Actual Damping      :       0.7000
   Actual Level Shift  :       0.2500 Eh
   Int. Num. El.       :    43.99928165 (UP=   21.99964083 DN=
21.99964083)
   Exchange            :   -34.30375363
   Correlation         :    -2.02696332


                         ----------------------------
                         !        ITERATION     1   !
                         ----------------------------
   Total Energy        :    -378.158637308210 Eh
   Energy Change       :      -0.162696866825 Eh
   MAX-DP              :       0.056981704567
   RMS-DP              :       0.002392614971
   Actual Damping      :       0.7000
   Actual Level Shift  :       0.2500 Eh
   Int. Num. El.       :    43.99902992 (UP=   21.99951496 DN=
21.99951496)
   Exchange            :   -34.01830967
   Correlation         :    -2.01718102

However, cclib is expecting the following:

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]
Damp
               ***  Starting incremental Fock matrix formation  ***
  0   -381.9867779344   0.000000000000 0.05707535  0.00425410  0.0807540
0.7000
  1   -382.0079986969  -0.021220762511 0.02895905  0.00220039  0.0411442
0.7000

I tried to make sense of your input file, but I don't have any experience
with MRCI calculations with ORCA. Do you know if there was some option that
caused the SCF convergence to be printed differently? Or is this how the
convergence for all MRCI calculations is printed?

Also, are you willing to place your logfile in the public domain? We would
like to include it with our other regression files.

Thanks,

Adam




On Thu, Feb 21, 2013 at 1:48 AM, msmqbm <ms...@ci...> wrote:

> Dear cclib developers,
> When trying to parse an Orca 2.9.0 output file I get the following error:
>
> >>> import cclib
> >>> f1= cclib.parser.ORCA("DAT6600.**out")
> >>> data1= f1.parse()
> [ORCA DAT6600.out INFO] Creating attribute atomcoords[]
> [ORCA DAT6600.out INFO] Creating attribute atomnos[]
> [ORCA DAT6600.out INFO] Creating attribute natom: 9
> [ORCA DAT6600.out INFO] Creating attribute nbasis: 90
> [ORCA DAT6600.out INFO] Creating attribute charge: 0
> [ORCA DAT6600.out INFO] Creating attribute mult: 1
> [ORCA DAT6600.out INFO] Creating attribute scfvalues[]
> Traceback (most recent call last):
>   File "<stdin>", line 1, in <module>
>   File "/usr/lib/python2.7/dist-**packages/cclib/parser/**logfileparser.py",
> line 221, in parse
>     self.extract(inputfile, line)
>   File "/usr/lib/python2.7/dist-**packages/cclib/parser/**orcaparser.py",
> line 90, in extract
>     assert line[1] == "Energy"
> AssertionError
>
> I'm using cclib version 1.1 (the latest one). I attach the file
> DAT6600.out.
>
> Is there a solution to this?
>
> Thanks in advance,
>
> --
> Melchor Sánchez
> PhD candidate
> Institute of Advanced Chemistry of Catalonia
> http://www.iqac.csic.es/qteor
> IQAC - CSIC
> Tel. +34 934006100 ext: 1307
> Jordi Girona 18-26
> 08034 Barcelona (Spain)
>
>
>
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