tests/h2o_vs98/h2o.nw

echo
title "VS98/6-31+G* h2o gradient "

start h2o

geometry
   O                    -0.091502   -0.000000   -0.071590
   H                    -0.108430   -0.000000    0.892753
   H                     0.840442    0.000000   -0.320034
end

basis
* library 6-31+G*
end

dft
xc vs98
mult 1
grid fine
end

task dft gradient