From NWChem
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| 12:21:01 AM PDT - Mon, Oct 26th 2015 |
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ET coupling is large
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I am trying to calculate the diabatic coupling between an organic molecule (donor) and oxygen (triplet ground state) molecule with
that in the charge transfer state (donor+) and (oxygen -). The total spin of the system is triplet.
When I calculate the coupling in nwchem using et module, I got very large values (> 20 eV).
Can anybody tell me what is going wrong?
title "Donor molecule"
memory stack 750 mb heap 1500 mb global 1500 mb
geometry da units angstroms noautoz noautosym
H -0.795156758 0.000000000 -2.227654133
C -0.795156758 0.487597890 -1.256117947
C -0.795156758 1.860916946 -1.165576758
C -0.795156758 2.493399263 0.102084608
C -0.795156758 1.739878824 1.253783303
C -0.795156758 0.320033769 1.195949286
C -0.795156758 -0.320033769 -0.086914861
C -0.795156758 -1.739878824 -0.144748877
C -0.795156758 -2.493399263 1.006949817
C -0.795156758 -1.860916946 2.274611184
C -0.795156758 -0.487597890 2.365152373
H -0.795156758 2.466184811 -2.067366236
H -0.795156758 3.577893185 0.160790532
H -0.795156758 2.222891720 2.227607108
H -0.795156758 0.000000000 3.336688558
H -0.795156758 -2.466184811 3.176400661
H -0.795156758 -3.577893185 0.948243894
H -0.795156758 -2.222891720 -1.118572683
O 0.450902565 -1.273158752 0.405804063
O 0.486697153 -0.727754909 1.781177974
end
basis
* library 6-31G*
-
end
- Fragments for Donor-Acceptor
set geometry da
charge 0
dft
xc b3lyp
iterations 100
grid xfine
mult 3
odft
cdft 1 18 charge 0.0 # On the Neutral geometry
cdft 19 20 charge 0.0
cdft 1 18 spin 0.0 # Donor in the singlet state
cdft 19 20 spin 2.0 # Oxygen in the triplet state
vectors output reactant.movecs
convergence nolevelshifting
end
- Fragments for Donor-Acceptor in charge transfer state
set geometry da
charge 0
dft
xc b3lyp
iterations 100
grid xfine
mult 3
cdft 1 18 charge +1.0 # Donor with positive charge
cdft 19 20 charge -1.0 # Oxygen with negative charge
cdft 1 18 spin 1.0 # Donor with unpaired electron
cdft 19 20 spin 1.0 # Oxygen with unpaired electron
vectors output product.movecs
convergence nolevelshifting
end
task dft
set geometry da
charge 0
et
vectors reactants reactant.movecs
vectors products product.movecs
end
task scf et
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