Thank you for your response.
Sorry, I forgot to mention that my system already is a closed shell with transition metal cluster having ethanol adsorbed. So do you still think I should make my closed shell system +1 charge and proceed with your given input file? Following is my complete input file if you want to look over it.
echo
title "cluster"
geometry autosym
- geo optimzied
Pd -3.22878706 2.81149077 0.75340399
Pd -0.45704722 3.20883783 0.77273295
Pd 2.31469261 3.60618489 0.79206191
Pd -4.27032308 0.21267956 0.70668192
Pd -1.50388322 0.61576568 0.73287763
Pd 1.27574771 1.01724638 0.75517366
Pd 4.04489640 1.40472073 0.76466880
Pd -2.54011930 -1.98878459 0.67928880
Pd 0.23964499 -1.58776657 0.74282917
Pd 3.00336038 -1.19409048 0.71794673
Pd -0.80991550 -4.19024875 0.65189569
Pd 1.96182433 -3.79290170 0.67122464
Pd -1.71747674 2.24694320 -1.53526968
Pd 1.05426309 2.64429025 -1.51594073
Pd -2.75901278 -0.35186802 -1.58199176
Pd 0.01272706 0.04547904 -1.56266280
Pd 2.78446689 0.44282610 -1.54333384
Pd -1.02880898 -2.55333217 -1.60938488
Pd 1.74293085 -2.15598512 -1.59005591
C -0.38788185 -0.51148103 3.77152084
C -0.77881090 -0.79465830 5.21257262
H -1.23393133 -0.07986040 3.19679913
H 0.45362467 0.19317299 3.70666471
H -1.08517192 0.13922353 5.70993533
H 0.06533156 -1.22529683 5.77159028
H -1.62871698 -1.49436465 5.26747987
H -0.64824848 -2.35386007 3.05825989
O 0.08896011 -1.71126376 3.10195854
end
basis "ao basis" 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
dft
vectors input cluster-3.movecs output cluster-smear.movecs
iterations 3000
direct
mult 1
XC xpbe96 cpbe96
convergence ncyds 3000
smear 0.001
grid fine
tolerances accqrad 20
end
DRIVER
XYZ a.xyz
MAXITER 5000
END
task dft energy
|