Hello all,
I'm new to NWChem 6.8 and facing issues to run Raman calculation (solvation). The main problem is it does not reach the convergence criteria (dft optimize failed). I tried maxiter up to 1000 but similar issue is still found.
I also get the below error. Can anyone assist me to fix these issues?
=======================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 21764 RUNNING AT compute-3-10.localdomain
= EXIT CODE: 255
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=======================================================================
Below is the input file :
echo
start molecule
title "solvation"
charge 0
geometry units angstroms noautosym noautoz
C -2.16792895 -0.76286432 -0.03368798
C -0.84576223 -0.82921793 -0.05399091
H -2.67099034 0.18265039 0.04473144
H -2.77136442 -1.65109566 -0.09507467
C -0.09318252 0.46372095 0.03650672
C -0.06766891 -2.11581233 -0.16170888
H -0.74672312 -2.95798497 -0.21903223
H 0.58193686 -2.25345048 0.69603582
H 0.56243634 -2.11910020 -1.04469127
O -0.59478922 1.54163458 0.12791735
O 1.21721017 0.28045421 0.00407983
C 2.03870872 1.43317391 0.08584505
H 3.05456309 1.07076390 0.04463603
H 1.86053152 1.95677305 1.01453598
H 1.83930801 2.09756937 -0.74320229
end
basis
* library 6-311G**
end
cosmo
dielec 6.533
end
dft
xc b3lyp
odft
mult 1
direct
end
driver
maxiter 200
end
hessian
profile
end
set prop:newaoresp 1
set cphf:thresh 1.0d-6
set cphf:acc 1.0d-16
set cphf:maxiter 60
property
response 1 0.0719800279 # hartrees = 633 nm
damping 0.004
convergence 1e-6
end
raman
normal
lorentzian
end
driver ; tight ; end
task dft optimize
task dft raman numerical
Appreciate any help.
Sophia
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