Constraints on an atom for optimization calculations


Click here for full thread
Just Got Here
Hi ..thanks for reply ..I tried as u said ...that is using noautoz and noautosym ..but still coordinates are changing ...


start H2
title "H2"
charge 0

geometry noautoz noautosym

H1 0 0 0
H2 0 0 0.74
end

basis
H1 library 6-31g
H2 library 6-31g
end
dft
mult 1
xc b3ylp
maxiter 1000
print "final evals" "final vectors"
end

O/P is ....

          XYZ format geometry
-------------------
2
geometry
H1 0.00000000 0.00000000 -0.37000000
H2 0.00000000 0.00000000 0.37000000

Please guide ..
Thanks