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automated_construction_of_atomic_valence_active_spaces [2023/08/30 09:11] – [AVAS as independent program] wernerautomated_construction_of_atomic_valence_active_spaces [2023/08/30 19:58] – may
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 Example for a double d-shell CASSCF for the Cu-atom: Example for a double d-shell CASSCF for the Cu-atom:
  
-<code>+<code - examples/cu_avas.inp>
  print,orbitals,civector  print,orbitals,civector
  geometry={Cu}  geometry={Cu}
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  }  }
  
- {avas,basis=avas+ {avas,minao_basis=avas
  center,1,4s,3d,4d}   !generate AVAS starting orbitals for the subsequent CASSCF  center,1,4s,3d,4d}   !generate AVAS starting orbitals for the subsequent CASSCF
  {df-casscf}  {df-casscf}