Is there a way for NWChem to calculate thermodynamic corrections for molecules adsorbed on a surface? For example, I'm using this input file to get thermodynamic properties for SO4 adsorbed on a carbon surface, but I'm only interested in the *SO4 (I don't want contributions from the surface atoms, which I have constrained). Thanks!
start so4
memory stack 1600 mb heap 800 mb global 1600 mb
charge 0
GEOMETRY center noautosym noautoz print xyz
system crystal
lat_a 7.52739
lat_b 7.52739
lat_c 27.52739
alpha 90.0
beta 90.0
gamma 90.0
end
C 0.66940 0.80890 0.11945
C 0.53036 0.94027 0.11746
C 0.30177 0.36998 0.12745
C 0.91489 0.96635 0.17622
C 0.84381 0.83123 0.14150
C 0.21223 0.24913 0.15993
C 0.48695 0.11572 0.14500
C 0.13460 0.62353 0.19435
C 0.61115 0.44049 0.12057
C 0.88401 0.51170 0.16060
C 0.75104 0.23226 0.17809
C 0.14507 0.66922 0.14209
C 0.90889 0.15412 0.17963
C 0.06863 0.27625 0.19584
C 0.30289 0.09592 0.16570
C 0.59532 0.12869 0.19356
C 0.58710 0.62499 0.10615
C 0.26789 0.54707 0.11481
C 0.94657 0.67255 0.13920
C 0.47683 0.30781 0.12164
C 0.37589 0.84350 0.10744
C 0.28453 0.91621 0.18962
C 0.24056 0.84235 0.14029
C 0.74666 0.40236 0.15375
C 0.87010 0.60060 0.37092
C 0.78306 0.85183 0.24480
C 0.43381 0.68980 0.23483
C 0.12093 0.36005 0.28560
C 0.34273 0.58015 0.34663
C 0.74024 0.07533 0.30911
C 0.13795 0.80489 0.21896
C 0.40736 0.87153 0.32285
C 0.84586 0.43607 0.34215
C 0.22950 0.84080 0.31386
C 0.55340 0.40583 0.24111
C 0.67543 0.43271 0.35396
C 0.87376 0.16971 0.28938
C 0.92482 0.35979 0.29708
C 0.08711 0.93853 0.30159
C 0.54718 0.31411 0.34342
C 0.37704 0.39375 0.34019
C 0.34932 0.17681 0.26999
C 0.47828 0.70668 0.34893
C 0.99904 0.47392 0.20205
C 0.97184 0.91127 0.22626
C 0.93884 0.84353 0.31952
C 0.57941 0.14784 0.32695
C 0.40643 0.65725 0.09857
C 0.17191 0.65944 0.32713
C 0.77108 0.88488 0.29768
C 0.75826 0.65304 0.25386
C 0.02318 0.06687 0.26484
C 0.46257 0.85051 0.21232
C 0.58380 0.57905 0.24666
C 0.65164 0.61774 0.37392
C 0.12536 0.56027 0.27654
C 0.99118 0.71084 0.34721
C 0.92477 0.52653 0.25558
C 0.44053 0.04425 0.30688
C 0.27791 0.30008 0.30946
C 0.49365 0.24786 0.23396
C 0.14137 0.21139 0.24708
C 0.62256 0.94050 0.21448
C 0.24325 0.65224 0.23867
O 0.61436 0.63768 0.42437
S 0.76256 0.54082 0.45627
O 0.92357 0.58216 0.42068
O 0.78667 0.63762 0.49929
O 0.72913 0.35631 0.45634
end
constraints
fix atom 1:64
end
nwpw
cutoff 30 #hartree
xc PBE96-Grimme4
lmbfgs
ewald_rcut 3.0
ewald_ncut 9
end
driver
maxiter 1000
xyz C-SO4opt
end
task pspw optimize
task pspw freq
|