H2 @ direct CCSD(T)/6-31G* fails

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Clicked A Few Times
Threads 10
Posts 24
Quote:Jhammond Nov 28th 10:45 pm
CCSD 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


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC