Hello,
I'm trying to get the IP and EA energy of TCNQ dimer by using CDFT. So I impose one charge on one of the TCNQ molecule. But the energy doesn't converge in this situation. I have tried using different basis sets and different pop for CDFT, the problem still exists. Please can anyone give me any idea?
Here is my input:
start cdft
charge 1.0
permanent_dir ./perm
scratch_dir ./tmp
geometry units angstroms
C 8.75682754 8.51380000 4.86094765
C 8.77878471 9.25420000 3.62694867
C 8.78408467 10.61560000 3.62794891
C 8.76602745 11.35420000 4.86294808
C 8.75207028 10.61380000 6.09694743
C 8.74847033 9.25220000 6.09594727
C 8.75962741 12.75440000 4.86394778
C 8.77408333 13.49980000 3.65669845
C 8.73457140 13.49740000 6.07294662
N 8.71202488 14.09880000 7.07694558
N 8.78632979 14.10320000 2.65394902
C 8.74142761 7.11360000 4.85944694
C 8.71977166 6.36860000 6.06719594
C 8.74258361 6.37020000 3.65069699
N 8.70182521 5.76540000 7.06994511
N 8.74213011 5.76820000 2.64694697
H 8.79012853 8.70380000 2.68119919
H 8.79982843 11.16740000 2.68319964
H 8.74322647 11.16400000 7.04269702
H 8.73692656 8.70040000 7.04069673
C 11.75682754 8.51380000 4.86094765
C 11.77878471 9.25420000 3.62694867
C 11.78408467 10.61560000 3.62794891
C 11.76602745 11.35420000 4.86294808
C 11.75207028 10.61380000 6.09694743
C 11.74847033 9.25220000 6.09594727
C 11.75962741 12.75440000 4.86394778
C 11.77408333 13.49980000 3.65669845
C 11.73457140 13.49740000 6.07294662
N 11.71202488 14.09880000 7.07694558
N 11.78632979 14.10320000 2.65394902
C 11.74142761 7.11360000 4.85944694
C 11.71977166 6.36860000 6.06719594
C 11.74258361 6.37020000 3.65069699
N 11.70182521 5.76540000 7.06994511
N 11.74213011 5.76820000 2.64694697
H 11.79012853 8.70380000 2.68119919
H 11.79982843 11.16740000 2.68319964
H 11.74322647 11.16400000 7.04269702
H 11.73692656 8.70040000 7.04069673
end
basis
* library dzp
end
dft
xc xpbe96 cpbe96
direct
iterations 500
grid file
mult 2
convergence nolevelshifting damp 90
cdft 1 20 charge 1.0
end
task dft
Best,
Xiaoming Wang
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