From NWChem
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| 1:12:26 AM PDT - Thu, May 25th 2017 |
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Hello,
I previously used the following input file to constrain the Cartesian coordinates of some atoms, worked without any problems:
start geom_1
title "DP-Mes geometry relaxation"
echo
memory total 4000 mb
constraints one
fix atom 9 13:14
fix atom 42 45:46
end
set constraints one
geometry noautoz
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end
basis spherical
end
dft
iterations 200
xc b3lyp
direct
grid nodisk
end
driver
loose
maxiter 500
end
task dft optimize
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