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Harry Thomas
Jun 22, 2021, 12:03:18 PM6/22/21
to NWChem Forum
Dear all,
I am trying to perform a TD-DFT calculation using PBE0 for Co(II) hexahydrate but am getting negative eigenvalue differences from my output which causes the subsequent TD-DFT diagonalization step to fail. I have attached my input nwchem file, geometry structure and output eigenvalue differences for reference.
I was wondering if anyone would have an idea of what the issue might be?
Kind regards, Harry.
INPUT
----------------------------------------------------------------------------------------------------------------------------------------------
## NWChem file for a TD-DFT excited state calculation
start
echo
title "TD-DFT_cobalt"
charge 2
geometry
load co2+_6w-0aa_pbe-tight-MBD_opt.xyz
end
dft
xc pbe0
mult 4 # spin-moment (3) + 1
maxiter 300
end
relativistic
zora on
zora:cutoff 1d-30 # for increased accuracy
end
TDDFT
nroots 30
rpa
freeze atomic
end
basis
O library aug-cc-pvdz
H library aug-cc-pvdz
C library aug-cc-pvdz
Co library aug-cc-pvdz
end
task tddft energy
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GEOMETRY
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19
## Cobalt(II) hexahydrate optimized with the pbe functional, a "tight" basis and MBD dispersion scheme.
Co -0.00000000 -0.00000000 -0.00000000
O 0.00000000 -0.00000000 2.09717848
H -0.00000000 0.77399135 2.68565066
H -0.00000000 -0.77399135 2.68565066
O 0.00000000 0.00000000 -2.09717848
H -0.00000000 0.77399135 -2.68565066
H -0.00000000 -0.77399135 -2.68565066
O 0.00000000 2.18922244 -0.00000000
H -0.00000000 2.78255666 0.77049355
H -0.00000000 2.78255666 -0.77049355
O 0.00000000 -2.18922244 0.00000000
H -0.00000000 -2.78255666 -0.77049355
H -0.00000000 -2.78255666 0.77049355
O 2.04021459 0.00000000 0.00000000
H 2.61418189 -0.78514942 0.00000000
H 2.61418189 0.78514942 -0.00000000
O -2.04021459 0.00000000 0.00000000
H -2.61418189 0.78514942 -0.00000000
H -2.61418189 -0.78514942 0.00000000
----------------------------------------------------------------------------------------------------------------------------------------------
OUTPUT
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30 smallest eigenvalue differences (eV)
--------------------------------------------------------
No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
1 2 41 42 b1g -0.377 -0.611 -6.370
2 2 40 42 b1g -0.404 -0.611 -5.641
3 2 39 42 ag -0.413 -0.611 -5.395
4 2 38 42 b3g -0.628 -0.611 0.455
5 2 37 42 b2u -0.644 -0.611 0.875
6 2 36 42 b2g -0.653 -0.611 1.133
7 2 35 42 au -0.659 -0.611 1.302
8 2 34 42 b3g -0.672 -0.611 1.636
9 2 41 43 au -0.377 -0.309 1.847
10 2 40 43 au -0.404 -0.309 2.575
----------------------------------------------------------------------------------------------------------------------------------------------
Edoardo Aprà
Jun 22, 2021, 12:52:48 PM6/22/21
to NWChem Forum
Could you report the exact error message that shows up in your output file?
Niri Govind
Jun 22, 2021, 1:05:50 PM6/22/21
to nwchem...@googlegroups.com
Can you also post your entire output file?
Thanks.
Best
Niri
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