Hello
I tried to run cosmo for different rsolv (0, 0.1, 0.2, 0.5, 1.0) but I think the solvation energy should differ a little. However, it did not. Any suggestion on what I am doing wrong?
- charge 0
echo
title "cluster"
geometry autosym
- geometry is optimized from previous calculation
Pd -1.56029056 -1.39936601 0.26744114
Pd 0.59947027 -1.28981077 -1.52110012
Pd 1.07108165 -1.27335285 1.25073477
Pd -1.06090719 0.99360997 -1.23521251
Pd -0.59488949 1.00947986 1.50972868
Pd 1.56760433 1.06323685 -0.26980221
C -0.05335195 2.15636920 -0.00161457
O -0.08528314 3.37190986 -0.00575605
- symmetry c3v
end
basis large cartesian
Pd library lanl2dz_ecp
C library 6-311G**
O library 6-311G**
end
ecp
Pd library lanl2dz_ecp
end
dft
vectors input dft-cosmo-2.movecs output dft-cosmo-rsolv.movecs
iterations 1000
direct
XC xpbe96 cpbe96
convergence ncyds 1000
end
DRIVER
XYZ a.xyz
MAXITER 500
END
cosmo
dielec 80.4
rsolv 0.5 #change and see
lineq 0 #iterative method
end
set cosmo:map cosmo.par
set geometry:actlist 7 8
task dft optimize
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