I am trying to solve a hamiltonian with 10 nuclear centers with Z=1 and located in arbitrary locations (assumed no symmetry in its arrangement). For the the given set set (classical ) nuclear centers, I have a single moving electron around it. Here we have treated electron alone as a quantum particle. Pyscf gives me only ground state energy of the system. However how do I get excited states of this Hamiltonian. Is there any freely available software where I can get excited state eigenfunctions and eigen energy values ? Can ORCA do this job ?
Vigneshwaran Kannan
Behnam Farid
Sir, I need further clarification. Here I am trying to solve for one particle problem . After getting its exact ground state using HF theory. I need to proceed by constructing an orthogonal state for the determined the ground state. Then we need to improvise to attain the HF limit. To get the third excited state we need to construct a trial wave function such that it is orthogonal to both of the existing ground and first excited states. I need to repeat this until I obtain as many energy levels as I want. Correct me if I am wrong sir.
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