cphf solve2 issues for vibrational calculation in version 6.8.1

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Clicked A Few Times
Threads 2
Posts 5
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

Forum Vet
Threads 10
Posts 1623
The following modified input file runs to completion

 memory total 4000 mb
 
start CoNO3_H2O5_S_4

geometry co
Co 0.06042228 0.62349291 0.03116923
end
geometry no3
N -0.20756336 -2.29584497 -0.25590235
O -0.79331708 -1.15711379 -0.00086990
O 1.02773801 -2.35559222 -0.12267524
O -0.88073900 -3.21686831 -0.59865114
end
geometry w1
O -0.80056351 1.11738531 1.92834227
H -0.68937530 0.48152525 2.64299992
H -1.75047227 1.26041139 1.84285182
end
geometry w2
O -1.89752071 1.18849979 -0.66919378
H -2.39053516 0.39651590 -0.91778141
H -2.09571745 1.87681953 -1.31068459
end
geometry w3
H 1.96649469 -0.00362231 -1.66977290
O 1.11908364 0.43316854 -1.81851920
H 0.72671769 0.01133303 -2.58948963
end
geometry w4
H 2.30361266 -0.01231104 1.59100736
O 1.88587503 -0.11333665 0.73305572
H 1.70953567 -1.08571744 0.55232918
end
geometry w5
O 0.63665141 2.64500381 -0.04337885
H 0.51746832 3.22200742 0.71713122
H 1.43937503 2.91419968 -0.50028684
end
geometry big
Co 0.06042228 0.62349291 0.03116923
N -0.20756336 -2.29584497 -0.25590235
O -0.79331708 -1.15711379 -0.00086990
O 1.02773801 -2.35559222 -0.12267524
O -0.88073900 -3.21686831 -0.59865114
O -0.80056351 1.11738531 1.92834227
H -0.68937530 0.48152525 2.64299992
H -1.75047227 1.26041139 1.84285182
O -1.89752071 1.18849979 -0.66919378
H -2.39053516 0.39651590 -0.91778141
H -2.09571745 1.87681953 -1.31068459
H 1.96649469 -0.00362231 -1.66977290
O 1.11908364 0.43316854 -1.81851920
H 0.72671769 0.01133303 -2.58948963
H 2.30361266 -0.01231104 1.59100736
O 1.88587503 -0.11333665 0.73305572
H 1.70953567 -1.08571744 0.55232918
O 0.63665141 2.64500381 -0.04337885
H 0.51746832 3.22200742 0.71713122
H 1.43937503 2.91419968 -0.50028684
end
charge 1
basis spherical
 * library Def2-TZVP
end
set charge 0
dft
 direct
 xc pbe0
 disp vdw 3
 odft
 mult 1
end
set geometry w1
dft
vectors input atomic output w1.mos
end
task dft
set geometry w2
dft
vectors input atomic output w2.mos
end
task dft
set geometry w3
dft
vectors input atomic output w3.mos
end
task dft
set geometry w4
dft
vectors input atomic output w4.mos
end
task dft
set geometry w5
dft
vectors input atomic output w5.mos
end
task dft
set geometry no3
charge -1
dft
vectors input atomic output no3.mos
end
task dft
set geometry co
charge +2
dft
mult 4
vectors input atomic output co.mos 
end
task dft
set geometry big
charge +1
dft
mult 4
vectors input fragment co.mos no3.mos w1.mos w2.mos w3.mos w4.mos w5.mos output cono.mos
maxiter 99
end
task dft optimize

driver
maxiter 99
end
#property
#  dipole
#end
freq
# animate
 temp 1 298.15
end
task dft freq


Clicked A Few Times
Threads 2
Posts 5
Thank you Edoapra, splitting it in the molecular fragments seems to have worked!

Clicked A Few Times
Threads 2
Posts 5
Hello, I've sadly had this error again but with my Raman calculations instead. I've use a very similar fragmented input but the SCF residual values are still too high (above 1d-2) and I've been unable to fix this through changing the SCF algorithm. The SCF energies of the fragments rapidly converges so I don't think this is an issue of an inaccurate electron density.

Here 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 75
vectors input atomic output w1.mos
end
task dft
set geometry w2
dft
maxiter 75
vectors input atomic output w2.mos
end
task dft
set geometry w3
dft
maxiter 75
vectors input atomic output w3.mos
end
task dft
set geometry w4
dft
maxiter 75
vectors input atomic output w4.mos
end
task dft
set geometry w5
dft
maxiter 75
vectors input atomic output w5.mos
end
task dft
set geometry h2o
dft
maxiter 75
vectors input atomic output h2o.mos
end
task dft
set geometry co
charge +2
dft
maxiter 75
mult 4
vectors input atomic output co.mos 
end
task dft
set geometry big
charge 2
dft
cgmin
mult 4
vectors input fragment co.mos h2o.mos w1.mos w2.mos w3.mos w4.mos w5.mos output coh2omos
maxiter 75
end
#task dft optimize

driver
maxiter 750
end
#property
#  dipole
#end
property
 response 1 8.8559E-2
 damping 0.007
end
raman
 normal
 lorentzian
end
task dft raman


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