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forum:data:2020:pes [2020/04/30 12:10] – Created from the form at forum:start Riccardo Piomboforum:data:2020:pes [2025/11/20 03:30] (current) – external edit 127.0.0.1
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 Here is the part of the script where I compute the PES Spectrum. If necessary, I can also send you the part of the code in which the Hamiltonian is defined. Here is the part of the script where I compute the PES Spectrum. If necessary, I can also send you the part of the code in which the Hamiltonian is defined.
 +
 +A small clarification: the system is a molecule formed by a transition metal and a Ligand atom. I'm considering only the sub-shell 4d of the TM while I'm considering a sub-shell with the same symmetry as the 4d in the Ligand: the latter is formed by the bonding linear combinations of p spin-orbitals.
  
 <code> <code>
 +-- number of fermionic spin-orbitals
 +NF=20
 +-- number of bosonic modes
 +NB=0
 +
 +-- 4d spin-orbitals in spherical harmonics basis
 +IndexDn_4d={ 0, 2, 4, 6, 8}
 +IndexUp_4d={ 1, 3, 5, 7, 9}
 +
 +-- Ligand-P spin-orbitals in spherical harmonics basis
 +IndexDn_Ld={10, 12, 14, 16, 18}
 +IndexUp_Ld={11, 13, 15, 17, 19}
 +
 --#########################################  PES Spectrum  ######################################### --#########################################  PES Spectrum  #########################################
    

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