Dear NWChem developers,
I've compiled 6.5 version but unfirtunatelly cannot run optimization at mkccsd level.
The same problem I've met with version 6.3 where after http://nwchemgit.github.io/images/Mrcctmp.patch.gz
patching situation even situation became worse - it could not reach convergence with mkccsd for hte startin geometry
input:
echo
start tce_mrcc_mkcc
memory stack 1000 mb heap 100 mb global 500 mb verify
geometry units au
H 0.00000000 -2.27289450 -1.58834700
O 0.00000000 0.00000000 -0.01350000
H 0.00000000 2.27289450 -1.58834700
end
basis spherical
O library cc-pvtz file /work/02018/sokovyty/Nwchem-6.5/src/basis/libraries/cc-pvtz
H library cc-pvtz file /work/02018/sokovyty/Nwchem-6.5/src/basis/libraries/cc-pvtz
end
charge 0
scf
rohf
singlet
thresh 1.0e-10
tol2e 1.0e-10
end
tce
mkccsd
thresh 1.0e-10
targetsym a1
maxiter 500
io ga
tilesize 18
end
mrccdata
se4t
root 1
cas 2 2 # Please make sure the references generated are correct.
end
task tce OPTIMIZE
error massage:
tce_hash: key not found 0
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current input line :
34: task tce OPTIMIZE
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This error has not yet been assigned to a category
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