Hi,
What's wrong with this code?
I'd like to do 2 calculations first with cosmo, and then without.
I see that the first scf procedure was being performed and I do not see the second one.
echo
start nw
title def2-svpd
charge 0
geometry noautoz noautosym
C -0.981153 0.981153 0
C -1.34028 -0.359127 0
C -0.359127 -1.34028 0
C 0.981153 -0.981153 0
C 1.34028 0.359127 0
C 0.359127 1.34028 0
H -1.74772 1.74772 0
H -2.38743 -0.63971 0
H -0.63971 -2.38743 0
H 1.74772 -1.74772 0
H 2.38743 0.63971 0
H 0.63971 2.38743 0
end
basis spherical
* library def2-svpd
end
scf
maxiter 1000
end
mp2
tight
freeze atomic
end
cosmo
do_gasphase false
iscren 1
dielec 2
end
esp
recalculate
probe 0.13
range 0.35
factor 1
spacing 0.015
end
property
dipole
quadrupole
octupole
end
task mp2 gradient
set "esp:input vectors" nw.mp2nos
task esp
cosmo
off
end
task mp2 energy
|