Hello,
So I am doing some raman calculations for a polyetylene chain with up to 26 atoms. During the "Solving response equations for perturbing field" section I get the follwoign error:
-----------------------------------------------
Solving response equations for perturbing field
-----------------------------------------------
number of frequencies: 1
frequency in a.u.: 0.8855900E-01
Perturbing field: electric
Using Dipole Length Gauge
Applying DAMPING constant of 0.007000 a.u.
(lstatic,omega,ncomp)=(F, 0.08855900, 2)
Setting up CPKS
with frequency omega = 0.08855900 a.u.
and a damping of 0.00700000 a.u.
NWChem Dynamic CPHF Module
--------------------------
scftype = RHF
nclosed = 85
nopen = 0
variables = 103360
num. vecs = 3
tolerance = 1.0D-04
max. iter = 50
SCF residual: 3.650751700989796E-004
Iterative solution of linear equations
No. of variables 51680
No. of equations 3
Maximum subspace 33
Convergence 1.0D-04
Start time 3518.3
iter nsub residual time
---- ------ -------- ---------
dft_CPHF2_read: failed to open./c28.aoresp_fiao_f1
File ./c28.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1)
....
WARNING: CPKS procedure is NOT converged
I will proceed, but check your results carefully!!!
this is my input file:
title "TDDFT monomer B3LYP/6-31G*"
geometry units angstroms
load monomer.xyz
end
basis spherical
H library 6-31G*
C library 6-31G*
end
dft
xc b3lyp
direct
tolerances tight
iterations 1000
end
hessian
thresh 1d-8
profile
end
property
response 1 8.8559E-2
damping 0.007
end
raman
normal
end
driver
maxiter 30
xyz opt
end
task dft optimize
task dft raman numerical
freq
reuse
end
task dft freq
I was wondering if anyone would know how to solve this problem?
The thing is that when I see the resulting raman spectra (*.normal) the peaks seem very noisy and they dont make much sense. for example, I see multiple instances of the C-C vibrational mode at different frequencies and things of that sort.
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