Hi,
I have been trying to run a tce calculation and the scf directive doesn't seem to be recognized.
scf_input: unrecognized directive 0
I am currently using NWChem 6.8.1 and the error doesn't seem to occur when I run a simple scf calculation on its own.
Here is my input file
echo
memory stack 1500 mb heap 500 mb global 3000 mb
start cho
title “Title”
charge 0
geometry units angstroms print xyz noautosym noautoz
C 0.28536984 -2.48465993 0.00007365
C -0.00853181 -1.28401488 0.00005102
C -0.40529999 0.01774209 -0.00007334
H 0.57585127 -3.51971636 -0.00007321
C -0.05363426 1.27071666 0.00005087
O 0.09672124 2.43416548 -0.00002899
end
basis spherical
* library cc-pvtz
end
scf
doublet
maxiter 200
end
tce
diis 3
tilesize 8
THRESH 5e-6
freeze core
2eorb
end
driver
maxiter 200
end
task tce
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