From NWChem
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Just Got Here
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| 9:50:41 PM PDT - Tue, May 23rd 2017 |
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Hello
I am trying to run a dft calculation with constraint to fix an atom at its position. But at the end of calculation its position changes. following is my input file
start H2
title "H2"
charge 0
geometry units angstrom print xyz autosym
H1 0 0 0
H2 0 0 0.74
end
constraints
fix atom 2
end
basis
H1 library 6-31g
H2 library 6-31g
end
dft
mult 1
xc b3ylp
maxiter 1000
print "final evals" "final vectors"
end
driver
maxiter 1000
xyz test
end
task dft optimize
kindly help me to solve this problem
thank you
regards
chirag
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