From NWChem
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Just Got Here
Threads 1
Posts 4
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| 2:51:31 AM PDT - Thu, May 25th 2017 |
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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 !!!
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