Hello
I wanted to know how serious the following warning is when I run dispersion calculation with pbe96 XC in NWCHEM6.5.
WARNING:
you are using HF or an untested DF together
with the dispersion correction!
echo
title "cluster"
RESTART cluster
geometry autosym
Pd -2.75353576 -3.28242924 -0.84457062
Pd 0.04632239 -3.24250091 -0.84426698
Pd 2.84618053 -3.20257258 -0.84396335
Pd -4.18804455 -0.87779917 -0.81739048
Pd -1.38818640 -0.83787084 -0.81708685
Pd 1.41167174 -0.79794251 -0.81678322
Pd 4.21152989 -0.75801418 -0.81647959
Pd -2.82269519 1.56675923 -0.78990672
Pd -0.02283705 1.60668756 -0.78960309
Pd 2.77702110 1.64661589 -0.78929945
Pd -1.45734584 4.01131763 -0.76242295
Pd 1.34251231 4.05124596 -0.76211932
Pd -1.36501368 -2.48003672 1.45085368
Pd 1.43484446 -2.44010839 1.45115731
Pd -2.79952247 -0.07540665 1.47803381
Pd 0.00033567 -0.03547832 1.47833744
Pd 2.80019382 0.00445001 1.47864108
Pd -1.43417312 2.36915175 1.50551758
Pd 1.36568503 2.40908008 1.50582121
O -0.12659810 1.83756490 -3.23860744
H -1.10093401 1.89539936 -3.16719287
H 0.16879425 2.75627828 -3.06387527
end
basis "large" cartesian
Pd library lanl2dz_ecp file /usr/local/NWChem/data/libraries/
C library 6-311G** file /usr/local/NWChem/data/libraries/
O library 6-311G** file /usr/local/NWChem/data/libraries/
H library 6-311G** file /usr/local/NWChem/data/libraries/
end
ecp
Pd library lanl2dz_ecp file /usr/local/NWChem/data/libraries/
end
set geometry:actlist 20 21 22
set "ao basis" "large"
dft
vectors input cluster.movecs output cluster-vdw.movecs
iterations 1000
direct
mult 1
XC xpbe96 cpbe96
convergence ncyds 1000 damp 70 ncydp 700
smear 0.001
disp vdw 2 #grimme's method of VDW interaction energy inclusion
end
DRIVER
XYZ a.xyz
MAXITER 500
END
task dft optimize
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