Hello ladies and gentlemen,
unfortunately similar calculations to the following input always cancels with error:
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ccsdt_q 3
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current input line :
0:
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For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
Example input looks like:
echo
start tmpfiles
permanent_dir .
scratch_dir ./tmp
memory heap 100 stack 4000 global 9000 mb noverify
title "CH3OHtsMethyl"
charge 0
geometry
C 0.48092200 -0.32763500 0.03947300
H 0.75291300 -0.97225700 -0.79125500
H 0.71044600 -0.76150300 1.01459600
H 1.33451100 0.67744700 -0.05508100
O -0.81642000 0.12238800 -0.11959100
H -1.07389600 0.60507500 0.66985500
H 1.92185000 1.43794800 -0.11822000
end
basis spherical
* library cc-pvdz
end
scf
thresh 1.0e-8
tol2e 1.0e-9
doublet
uhf
maxiter 300
end
tce
scf
ccsdt(2)_q
maxiter 300
thresh 1e-9
freeze atomic
io ga
end
task tce energy
Since the error is not further specified can you help me to identify the reason for it?
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