I have been trying to plot the energy level diagram for d3 in CrCl3 using ligand field theory. When I use the crystal field, since the Npsi is 120, it gives me the outcome without any error. But d3 ligand filed energy level diagram quanty script doesn't run properly.
This is what I used as the parameters. Can you please let me know if I did anything wrong.
nd = 3
-- parameters from experiment (core level PES)
U = 3.5
Delta = 3.8
-- parameters obtained from JPCL
F2dd = 11.6 * 0.58
F4dd = 7.271 * 0.785
tenDq = 1.55
tenDqL = 0.103
Veg = 1.992
Vt2g = 1.320
zeta_3d = 0.048*0.5
Bz = 0.000001
ed = (10*Delta-nd*(19+nd)*U/2)/(10+nd)
eL = nd*1)
for i=0, 300 do
lambda = 0.01*i
io.write(string.format("%5.3f ",lambda))
io.flush()
file:write(string.format("%14.7E ",lambda))
Hamiltonian=Hamiltonian0 + lambda * Hamiltonian1
Eigensystem(Hamiltonian, psiList)
for key,value in pairs(psiList) do
energy = value * Hamiltonian * value
file:write(string.format("%14.7E ",energy))
end
file:write("\n")
end