I'm using NWChem 6.5 to run molecular properties calculations (I'm more interested in response).
I got a similar problem than Mark had, but in my case the output message was
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SCF residual: 4.755368962564806E-002
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cphf_solve2:SCF residual greater than 1d-2 0
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current input line :
46: task dft property
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The input that produces this is
start dplot_w1_2.4954
permanent_dir ./
scratch_dir ./
geometry nocenter noautoz noautosym
O 0.00000000 0.00000000 0.00000000
H -0.36883624 0.79528131 0.39293982
H -0.36714416 -0.71845082 0.52149486
bqO 3.45970300 0.00000000 0.05516905
bqH 2.49539000 0.00000000 0.00000000
bqH 3.75249180 -0.09105210 -0.85339719
end
basis
H library aug-cc-pvtz
bqH library H aug-cc-pvtz
O library aug-cc-pvtz
bqO library O aug-cc-pvtz
end
dplot
TITLE DENSITY
vectors firstW1g.bsse.movecs
LimitXYZ
-5.0 10.0 90
-5.0 5.0 90
-5.0 5.0 90
spin total
gaussian
output dens_w1.cube
end
task dplot
dft
xc b3lyp
vectors input firstW1g.bsse.movecs
noscf
end
task dft
property
dipole
response
vectors firstW1g.bsse.movecs
end
task dft property
Thanks in advance for any help.
Sara Gómez
Purdue University Student
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