cosmo off

From NWChem

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Posts 107
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


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