Test tce_mrcc_mkcc passed also after 183 step iterations, and got Mk_MRCCSD(T) of -76.070230600132831 Hartrees, a much the same value as the original one.
Test tce_mrcc_bwcc:
BW-MRCCSD(T) with a posteriori correction (Hartrees) = -76.071705787668407
Test tce_cuda passed much faster than the attached output in QA.
...
Iterations converged
CCSD correlation energy / hartree = -0.213269954064232
CCSD total energy / hartree = -76.240077811240809
Singles contributions
Doubles contributions
CCSD(T)
Using plain CCSD(T) code
CCSD[T] correction energy / hartree = -0.003139909173626
CCSD[T] correlation energy / hartree = -0.216409863237858
CCSD[T] total energy / hartree = -76.243217720414435
CCSD(T) correction energy / hartree = -0.003054718622066
CCSD(T) correlation energy / hartree = -0.216324672686299
CCSD(T) total energy / hartree = -76.243132529862876
Cpu & wall time / sec 0.1 0.1
...
Task times cpu: 4.5s wall: 4.6s
Job information
---------------
hostname =appledeMac
program = ./nwchem
date = Sun Nov 9 17:07:53 2014
compiled =
source =
nwchem branch = 6.5
nwchem revision = 26243
ga revision = 10506
input = tce_cuda.nw
prefix = tce_ccsd_t_h2o.
data base = ./tce_ccsd_t_h2o.db
status = startup
nproc = 1
time left = -1s
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