Hello,
I am currently trying to perform a vibrational calculation on a Co complex in order to obtain IR active stretches wavenumber values and intensities. I've been recieving the error of,
cphf_solve2:SCF residual greater than 1d-2 0
shortly after the CPHF module is called.
I am currently running version 6.8.1 of NWChem (revision v6.8-133-ge032219) so I am unsure how to prevent this error from occuring when calculating my vibrational frequencies analytically as the other threads just recommend using the latest version (6.8.1) of NWChem.
Below is my input,
memory total 60000 mb
start CoNO3_H2O5_S_4
geometry
N -0.20756336 -2.29584497 -0.25590235
O -0.79331708 -1.15711379 -0.00086990
O 1.02773801 -2.35559222 -0.12267524
Co 0.06042228 0.62349291 0.03116923
O -0.80056351 1.11738531 1.92834227
H -1.75047227 1.26041139 1.84285182
H -0.68937530 0.48152525 2.64299992
H 0.72671769 0.01133303 -2.58948963
H 1.96649469 -0.00362231 -1.66977290
H 2.30361266 -0.01231104 1.59100736
O -1.89752071 1.18849979 -0.66919378
H -2.39053516 0.39651590 -0.91778141
O 1.11908364 0.43316854 -1.81851920
O 1.88587503 -0.11333665 0.73305572
H 1.70953567 -1.08571744 0.55232918
H -2.09571745 1.87681953 -1.31068459
O 0.63665141 2.64500381 -0.04337885
H 0.51746832 3.22200742 0.71713122
H 1.43937503 2.91419968 -0.50028684
O -0.88073900 -3.21686831 -0.59865114
end
charge 1
basis
* library Def2-TZVP
end
dft
cgmin
tolerances acccoul 8
convergence gradient 1e-6
direct
xc pbe0
disp vdw 3
maxiter 5000
odft
mult 4
end
driver
gmax 0.00020
grms 0.00004
xmax 0.00012
xrms 0.00012
maxiter 5000
end
#property
# dipole
#end
freq
# animate
temp 1 298.15
end
task dft freq
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