Re: [cclib-devel] MP2 calculations

[Karol L. <kar...@kn...>]

I just uploaded an MP2 logfile for GAMESS (doesn't do any higher corrections 
yet), with the same input as Noel used for the Gaussian MP2-MP5 tests.

To minimize the number of attributes, I changed mp2energies to mpenergies, 
which now a list of lists, where mpenergies[0] are the MP2 energies, 
mpenergies[1] are the MP3 energies, and so forth. If this seems excessive, 
there's no problem in trimming it to one list, on the other hand it contains 
all the MP levels in natural order, without the need for additional 
attributes.

As for MP4 energies, the Gaussian parser now uses the one with the most 
substitutions (SDTQ by default, but can be lower).

Just to illustrate:

1. The GAMESS-US MP2 test
>>> g = cclib.parser.GAMESS("water_mp2.out")
>>> g.parse()
(.....)
[GAMESS water_mp2.out INFO] Creating attribute mpenergies[]
(.....)
>>> g.mpenergies
[[-2040.9170996066973]]

2. The Gaussian MP5 test
>>> g = cclib.parser.Gaussian("water_mp5.log")
>>> g.parse()
(.....)
[Gaussian water_mp5.log INFO] Creating attribute mpenergies[]
(.....)
>>> g.mpenergies
[[-2040.9170997465096], [-2041.2033310633337], [-2041.2922339997131], 
[-2041.3222993585564]]

3. An example MP2 optimization logfile
>>> g = cclib.parser.Gaussian("aniline.mp2.g03.log")
>>> g.parse()
(.....)
[Gaussian aniline.mp2.g03.log INFO] Creating attribute mpenergies[]
(.....)
>>> g.mpenergies
[[-7801.7598674464125, -7801.8351490188224, -7801.8374080673448, 
-7801.8381336209577, -7801.8382029085296]]

I hope this is all OK,
Karol

-- 
written by Karol Langner
Wed Jan 24 23:00:14 CET 2007