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NWCHEM input file for CDFT on a Ethylene (C2H4) / C2F4 molecular pair for calculating charge transfer state energies + comparing to a TD-DFT method.
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title "C2F4 C2H4 with displacement: 04.00 Angstroms" | |
echo "This is a story about an ordinary teddy bear." | |
#Hellow 64GB / 16 node machine... will you be my friend? | |
memory stack 750 mb heap 1500 mb global 1500 mb | |
echo "Thundercats HO!" | |
geometry molA units angstroms noautoz noautosym | |
#First our Ethylene... B3lyp/6-311g* optimisation, Gaussian, using symmetry. JMF 2013-01-28 | |
C 0.000000 0.000000 0.663493 | |
C 0.000000 0.000000 -0.663493 | |
H 0.000000 0.922503 1.236446 | |
H 0.000000 -0.922503 1.236446 | |
H 0.000000 -0.922503 -1.236446 | |
H 0.000000 0.922503 -1.236446 | |
end | |
geometry molB | |
#Now our C2F2... B3lyp/6-311g* optimisation, Gaussian, using symmetry. JMF 2013-01-28 | |
C 04.00 0.000000 0.660905 | |
C 04.00 0.000000 -0.660905 | |
F 04.00 1.103866 1.386732 | |
F 04.00 -1.103866 1.386732 | |
F 04.00 -1.103866 -1.386732 | |
F 04.00 1.103866 -1.386732 | |
end | |
geometry molAB units angstroms noautoz noautosym | |
#First our Ethylene... B3lyp/6-311g* optimisation, Gaussian, using symmetry. JMF 2013-01-28 | |
C 0.000000 0.000000 0.663493 | |
C 0.000000 0.000000 -0.663493 | |
H 0.000000 0.922503 1.236446 | |
H 0.000000 -0.922503 1.236446 | |
H 0.000000 -0.922503 -1.236446 | |
H 0.000000 0.922503 -1.236446 | |
#Now our C2F2... B3lyp/6-311g* optimisation, Gaussian, using symmetry. JMF 2013-01-28 | |
C 04.00 0.000000 0.660905 | |
C 04.00 0.000000 -0.660905 | |
F 04.00 1.103866 1.386732 | |
F 04.00 -1.103866 1.386732 | |
F 04.00 -1.103866 -1.386732 | |
F 04.00 1.103866 -1.386732 | |
end | |
basis | |
* library 6-31++G* | |
end | |
#Fragments for molA | |
set geometry molA | |
dft | |
xc b3lyp | |
odft | |
vectors input atomic output molA.mos | |
end | |
task dft ignore | |
#Fragments for molB | |
set geometry molB | |
dft | |
xc b3lyp | |
odft | |
vectors input atomic output molB.mos | |
end | |
task dft ignore | |
#Ground state DFT please, for the dimer | |
set geometry molAB | |
dft | |
mult 1 | |
vectors input fragment molA.mos molB.mos output molAB.mos #Fragment guess | |
xc b3lyp | |
end | |
task dft energy | |
#Now do a TDDFT calculation based on this, solving for first singlet (~CT state) | |
tddft | |
nroots 1 | |
singlet | |
end | |
task tddft energy | |
#OK; now let's try the big constrained calculation | |
set geometry molAB | |
dft | |
vectors input fragment molA.mos molB.mos output molABcdft.mos #Fragment guess... | |
iterations 50 | |
print kinetic_energy | |
xc b3lyp | |
convergence nolevelshifting | |
#code for Constrained DFT - see http://www.nwchem-sw.org/index.php/Density_Functional_Theory_for_Molecules#CDFT_--_Constrained_DFT | |
odft | |
mult 1 | |
# vectors swap beta 128 127 #unsure how to calculate this for PCBM... 231 alpha electrons 231 beta electrons <- mono PCBM | |
cdft 1 6 charge +1.0 #Ethylene | |
cdft 1 6 spin +1.0 | |
cdft 7 12 charge -1.0 #C2F4 | |
cdft 7 12 spin -1.0 | |
end | |
set dft:cdft_maxiter 1000 | |
task dft energy |
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title "This is a story about an ordinary teddy bear." | |
echo "Thundercats HO!" | |
#Hellow 64GB / 16 node machine... will you be my friend? | |
memory stack 750 mb heap 1500 mb global 1500 mb | |
geometry units angstroms noautoz noautosym | |
#First our Ethylene... B3lyp/6-311g* optimisation, Gaussian, using symmetry. JMF 2013-01-28 | |
C 0.000000 0.000000 0.663493 | |
C 0.000000 0.000000 -0.663493 | |
H 0.000000 0.922503 1.236446 | |
H 0.000000 -0.922503 1.236446 | |
H 0.000000 -0.922503 -1.236446 | |
H 0.000000 0.922503 -1.236446 | |
#Now our C2F2... B3lyp/6-311g* optimisation, Gaussian, using symmetry. JMF 2013-01-28 | |
C 10.000000 0.000000 0.660905 | |
C 10.000000 0.000000 -0.660905 | |
F 10.000000 1.103866 1.386732 | |
F 10.000000 -1.103866 1.386732 | |
F 10.000000 -1.103866 -1.386732 | |
F 10.000000 1.103866 -1.386732 | |
end | |
basis | |
* library 6-31++G* | |
end | |
dft | |
iterations 50 | |
print kinetic_energy | |
xc b3lyp | |
# convergence nolevelshifting | |
#code for Constrained DFT - see http://www.nwchem-sw.org/index.php/Density_Functional_Theory_for_Molecules#CDFT_--_Constrained_DFT | |
odft | |
mult 1 | |
# vectors swap beta 128 127 #unsure how to calculate this for PCBM... 231 alpha electrons 231 beta electrons <- mono PCBM | |
cdft 1 6 charge +1.0 #Ethylene | |
cdft 1 6 spin +1.0 | |
cdft 7 12 charge -1.0 #C2F4 | |
cdft 7 12 spin -1.0 | |
end | |
set dft:cdft_maxiter 1000 | |
task dft energy | |
#tddft | |
# nroots 1 | |
# singlet | |
#end | |
# | |
#task tddft energy |
Thankyou Jarv from the past for your little NB - I've found myself doing exactly the same thing (too minimal a basis), and ended up Googling my way here.
The error you get is just the typical CDFT failed to optimise one: "CDFT failed to optimize multipliers"
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NB: I was stuck for ages due to not using a diffuse basis set, therefore the CDFT could not impose a suitable factor to cause the change in potential!
This NWCHEM script is probably overkill - you don't really need to do a fragment DFT setup for this calculation anymore, but I left it here as it might be a useful basis for doing charge transfer CDFT (diabatic states) calculations.