Constraints on an atom for optimization calculations


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Just Got Here
Thanks for reply Alvert ...I tried this !!

echo
start H2
title "H2"

charge 0

constraints one
fix atom 2
end

set constraints one

geometry noautoz

H1 0 0 0
H2 0 0 0.74
end

basis
H1 library 6-31g
H2 library 6-31g
end

dft
mult 1
xc b3lyp
maxiter 1000
print "final evals" "final vectors"
end


Its still not working for me...O/P coordinates are changing ! I tried this on other systems too..but not working !Am I still missing some thing !
Please guide !!!