| 11:30:52 AM PST - Sun, Nov 29th 2015 |
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Quote:Jhammond Nov 28th 10:45 pmCCSD is an exact wavefunction for a two-electron system. The (T) contribution should be zero. Why are you trying to run this?
Simple malice.
(*cough!*)
The H and H2 energies are first test cases in the Gaussian-N composite thermochemical methods, even before water, ammonia, and the G2, G3 test suites.
In the G3(MP2) and G4(MP2) methods we got working in NWChem, the post-HF and task statements are general and under python control. The H2 run aborted with an unrelated failure message instead of a modest warning like "not enough electrons for non-iterative triples, (T) correlation = 0.0", i.e., a graceful failure.
The G3(MP2) and G4(MP2) pythonic Nwchem code is currently languishing on Github at
[https://github.com/mattbernst/composite-thermochemistry-nwchem]
It's still manually installed with all that implies about finish level.
-drh
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