| 6:24:20 AM PDT - Sat, May 9th 2015 |
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As I read the NWChem 6.5 release, the Curtiss, Redfern,et.al. G3, G3(MP2,QCISD), and and GAMESS G3(MP2,CCSDT) variants could be easily implemented in Python2.7 if the following changes were in place:
1. G3large basis set, preferably including 3rd row elements
2. RTDB variables for zero point energy in Hartrees ("vib:zpe")
3. RTDB variables for number of alpha and beta electrons (if only after MP2 tasks)
I mention the G3(MP2,CCSDT) variant since it is faster and more accurate than the original, particularly for problematic organo-fluorides. A full G3/99 test suite was not possible, but mean absolute deviations (MAD) for G3(MP2,CCSDT), G4(MP2), and CBS-QB3 were 1.8, 1.7, and 1.6 kcal/mol for my particular ~36 compound group.
The later G4 and G4(MP2) methods require the G3largeXP basis set. Both basis sets are available in Gaussian(tm) format at Curtiss' old ANL website [1].
Link is: http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/comptherm.htm
I've crufted a translator to render these basis sets (which are in Gaussian (tm) data format) as NWCHEM files and would like to discuss this with interested parties.
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