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
|