Hi! I have been trying to calculate the Electron Transfer Coupling Energy |V(RP)| between dimer molecules M1 and M2 which together have the total geometry section "tot" , but I have convergence issues and I hope you could help me. This input does not give me a particular error but gets stuck where it is trying to calculate the ET reactants and generate HeB.movecs and the run times out after 4 days or something. I have tried various threshold values but it always get stuck near convergence criteria but never meets it.
I hope you all can take a look. Thanks!
basis "ao basis"
* library 6-311G(d,p)
END
geometry M1
C -6.49964 -3.35670 -1.70116
C -5.57818 -2.46157 -0.89601
C -6.44677 -0.23953 -1.56301
C -4.39610 2.78367 -0.64775
.
.
.
F -9.07268 -2.57504 1.40387
F -9.15667 -0.48817 2.40195
B -8.63005 -1.26567 1.39057
end
charge -1
set geometry M1
scf
uhf
direct
nopen 1
doublet
maxiter 500
sym off
adapt off
vectors output M1don.movecs
end
task scf
charge 0
scf
uhf
direct
nopen 0
singlet
maxiter 500
sym off
adapt off
vectors output M1acc.movecs
end
task scf
geometry M2
C 2.72166 -2.93282 0.79112
C 3.74082 -2.05107 1.49030
C 3.94273 -0.24016 -0.18261
.
.
.
F 0.34457 2.09047 2.32127
B 0.86929 0.87484 1.90400
end
scf
uhf
direct
nopen 0
singlet
vectors output M2acc.movecs
maxiter 500
sym off
adapt off
end
task scf
charge -1
scf
uhf
direct
nopen 1
doublet
vectors output M2don.movecs
maxiter 500
sym off
adapt off
end
task scf
geometry tot noautosym noautoz
C -6.49964 -3.35670 -1.70116
C -5.57818 -2.46157 -0.89601
C -6.44677 -0.23953 -1.56301
.
.
.
F 0.01474 -0.19449 2.16243
F 0.34457 2.09047 2.32127
B 0.86929 0.87484 1.90400
end
set geometry tot
charge -1
#ET reactants:
scf
uhf;maxiter 3000; adapt off; sym off; vectors input fragment M1don.movecs M2acc.movecs output HeB.movecs
end
task scf
#ET products:
scf
uhf;maxiter 3000; adapt off; sym off; vectors input fragment M1acc.movecs M2don.movecs output HeA.movecs
end
task scf
et
vectors reactants HeA.movecs
vectors products HeB.movecs
end
task scf et