| 1:33:45 AM PDT - Sun, May 18th 2014 |
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In src/tce/tce_input.F I see that there are handlers for "qcisd(t)" and "cr-qcisd(t)". I took QA/tests/tce_h2o/mp4sdq_h2o.nw and replaced
tce
mbpt4(sdq)
end
with
tce
qcisd(t)
end
and the modified input file appeared to run successfully, i.e. it produced a number that looked reasonable and didn't crash during execution.
But I don't know if it is really ready for use since the manual doesn't mention QCISD(T):
http://nwchemgit.github.io/index.php/TCE
I am interested in implementing the Gaussian-n composite thermochemical methods. I want to be able to treat open shell molecules so the implementations in GAMESS and Psi4 are currently inadequate; both require RHF reference functions for their QCISD(T) functionality. If there's something weird about the QCISD(T) functionality implemented through the TCE I don't have a second program to double-check calculations on open shell molecules using it.
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