Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision		 Previous revision
automated_construction_of_atomic_valence_active_spaces [2023/08/30 09:11] – [AVAS as independent program] wernerautomated_construction_of_atomic_valence_active_spaces [2024/01/08 13:24] (current) – external edit 127.0.0.1
Line 82: Line 82:
 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}
Line 95: Line 95:
  }  }
  
- {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}