Dear all,
I'm trying to calculate the electronic coupling between two benzene molecules using the following input (simply 3 cdft calculations plus 1 et). The V(RP) I got without the marked section 2 was reasonable, but I was surprised and still confused to see the V(RP) was drastically changed by adding the section 2, which seems to be independent from the remaining. Did the ET module include results from this seemingly independent job please? Thank you.
Best regards,
Tai
- -------------------------------------------------------
geometry da units angstroms noautoz noautosym nocenter
C 2.09118 1.20613 0.00000
C 1.39377 -0.00183 0.00000
C -0.00106 -0.00183 0.00000
C -0.69847 1.20613 0.00000
C -0.00106 2.41408 0.00000
C 1.39377 2.41408 0.00000
H 3.17791 1.20613 0.00000
H 1.93714 -0.94296 0.00000
H -0.54442 -0.94296 0.00000
H -1.78520 1.20613 0.00000
H -0.54442 3.35522 0.00000
H 1.93713 3.35522 0.00000
C 2.09118 1.20613 3.5
C 1.39377 -0.00183 3.5
C -0.00106 -0.00183 3.5
C -0.69847 1.20613 3.5
C -0.00106 2.41408 3.5
C 1.39377 2.41408 3.5
H 3.17791 1.20613 3.5
H 1.93714 -0.94296 3.5
H -0.54442 -0.94296 3.5
H -1.78520 1.20613 3.5
H -0.54442 3.35522 3.5
H 1.93713 3.35522 3.5
end
basis
end
set geometry da
- ----------------------------------------------------------------------------------- section-1
charge -1
dft
direct
xc HFexch
iterations 200
grid fine
mult 2
odft
cdft 1 12 charge -1.0
cdft 13 24 charge 0.0
vectors input atomic output DiiAii.mos
convergence nolevelshifting
NOPRINT
end
set dft:cdft_maxiter 500
task dft
- ----------------------------------------------------------------------------------- section-2
charge -1
dft
direct
xc b3lyp
iterations 200
grid fine
mult 2
odft
cdft 1 12 charge 0.0
cdft 13 24 charge -1.0
vectors input atomic
convergence nolevelshifting
NOPRINT
end
set dft:cdft_maxiter 500
task dft
- ----------------------------------------------------------------------------------- section-3
charge -1
dft
direct
xc HFexch #b3lyp
iterations 200
grid fine
mult 2
odft
cdft 1 12 charge 0.0
cdft 13 24 charge -1.0
vectors input atomic output DifAif.mos
convergence nolevelshifting
NOPRINT
end
set dft:cdft_maxiter 500
task dft
- ----------------------------------------------------------------------------------- section-4
et
vectors reactants DiiAii.mos
vectors products DifAif.mos
end
task dft et
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