[cclib-devel] MP2 calculations

[Noel O'B. <bao...@gm...>]

Dear all,

I'm about to upload 8 files for Gaussian: water_MPx.com/log, where x is 2,3,4,5.

Each MP3 file also contains information on MP2 results. Each MP4 file,
also contains info on MP2 and MP3 results, and so on.

As Karol has already done, MP2 info is indicted by the word EUMP2. MP3
info is indicated by the word EUMP3.

MP4 calcs can be at various levels - I suggest we just extract the
figure for the highest level. The log file contains something like:

MP4(T)=     -.55601167D-04
E3=         -.10847902D-01      EUMP3=         -.75014575395D+02
E4(DQ)=     -.32068082D-02      UMP4(DQ)=      -.75017782203D+02
E4(SDQ)=    -.33238377D-02      UMP4(SDQ)=     -.75017899233D+02
E4(SDTQ)=   -.33794389D-02      UMP4(SDTQ)=    -.75017954834D+02

In this case, we would extract the UMP4(SDTQ) figure. In general, we
just extract the final figure in this block (which may alternatively
be UMP4(DQ) or UMP4(SDQ)).

MP5 calculations are simpler...we just extract the figure from:

DEMP5 =  -0.11048812312D-02 MP5 =  -0.75017172926D+02

How does this sound? We can stick the appropriate values into
mp2energies, etc. as proposed by Karol. The only drawback is that a
user who wants the most accurate figure will need to check for the
presence/absence of mp5energies, mp4energies, etc.

Regards,
    Noel