SCF residual greater than 1d-2 error for Raman calculation

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Hello, I am attempting to calculate a Raman spectra for various metal complexes but I am receiving an error at the start of the CPHF module where the SCF residual is greater than 1d-2. I am using the 6.8.1 branch of NWChem and I have attempted to make the convergence criterion for the SCF cycle tighter as well as used a fragment approach, but I have not been successful sadly. Does anyone have any recommendations for me or can point me to the source of this error?

Below is my input,

memory total 4000 mb

start Co_H2O6_S_4
geometry co
Co 0.00000000 0.00000000 0.00000000
end
geometry h2o
O 0.30802723 -1.63423063 -1.28507841
H 1.01480112 -2.28678926 -1.23079496
H -0.16782636 -1.78913228 -2.10847990
end
geometry w1
H -1.31277208 -2.20308501 1.04738417
O -1.03229085 -1.31057900 1.27804250
H -1.41408383 -1.09892323 2.13697062
end
geometry w2
H 2.61095237 -0.04682918 0.97740782
O 1.73605749 -0.43019966 1.10343919
H 1.82032557 -1.14062654 1.74889126
end
geometry w3
H 1.41408383 1.09892323 -2.13697062
H 1.31277208 2.20308501 -1.04738417
O 1.03229085 1.31057900 -1.27804250
end
geometry w4
O -1.73605749 0.43019966 -1.10343919
H -2.61095237 0.04682918 -0.97740782
H -1.82032557 1.14062654 -1.74889126
end
geometry w5
O -0.30802723 1.63423063 1.28507841
H 0.16782636 1.78913228 2.10847990
H -1.01480112 2.28678926 1.23079496
end
geometry big
Co 0.00000000 0.00000000 0.00000000
O 0.30802723 -1.63423063 -1.28507841
H 1.01480112 -2.28678926 -1.23079496
H -0.16782636 -1.78913228 -2.10847990
H -1.31277208 -2.20308501 1.04738417
O -1.03229085 -1.31057900 1.27804250
H -1.41408383 -1.09892323 2.13697062
H 2.61095237 -0.04682918 0.97740782
O 1.73605749 -0.43019966 1.10343919
H 1.82032557 -1.14062654 1.74889126
H 1.41408383 1.09892323 -2.13697062
H 1.31277208 2.20308501 -1.04738417
O 1.03229085 1.31057900 -1.27804250
O -1.73605749 0.43019966 -1.10343919
H -2.61095237 0.04682918 -0.97740782
H -1.82032557 1.14062654 -1.74889126
O -0.30802723 1.63423063 1.28507841
H 0.16782636 1.78913228 2.10847990
H -1.01480112 2.28678926 1.23079496
end
charge 2
basis spherical
 * library Def2-TZVP
end
set charge 0
dft
 direct
 xc pbe0
 disp vdw 3
 odft
 mult 1
end
set geometry w1
dft
maxiter 7500
vectors input atomic output w1.mos
end
task dft
set geometry w2
dft
maxiter 7500
vectors input atomic output w2.mos
end
task dft
set geometry w3
dft
maxiter 7500
vectors input atomic output w3.mos
end
task dft
set geometry w4
dft
maxiter 7500
vectors input atomic output w4.mos
end
task dft
set geometry w5
dft
maxiter 7500
vectors input atomic output w5.mos
end
task dft
set geometry h2o
dft
maxiter 7500
vectors input atomic output h2o.mos
end
task dft
set geometry co
charge +2
dft
maxiter 7500
mult 4
vectors input atomic output co.mos 
end
task dft
set geometry big
charge 2
dft
cgmin
CONVERGENCE energy 1e-8 gradient 1e-6
mult 4
vectors input fragment co.mos h2o.mos w1.mos w2.mos w3.mos w4.mos w5.mos output coh2omos
maxiter 7500
end

property
 response 1 8.8559E-2
 damping 0.007
end
raman
 normal
 lorentzian
end
task dft raman

Forum Vet
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Posts 1623
Please post the output file to a public website. I cannot reproduce your failure with version 6.8.1

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Posts 5
Quote:Edoapra Aug 28th 8:22 am
Please post the output file to a public website. I cannot reproduce your failure with version 6.8.1


Here is the entire output for my run.[[1]]

Forum Vet
Threads 10
Posts 1623
I see the difference.
You did you cgmin. Please do try without it. That's what I did.
Please try non default options only when needed


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