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automated_construction_of_atomic_valence_active_spaces [2021/04/26 16:41]
werner
automated_construction_of_atomic_valence_active_spaces [2022/04/01 16:30] (current)
werner [AVAS as independent program]
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 //[n]type// //[n]type//
  
-where //n// is the principal quantum number, and //type// is ''%%s, p, d%%'',…. Alternatively, individual components such as ''%%px, py, pz%%'', or ''%%d0, d1+, d1-, d2+, d2-%%'' can also be given, and then only the specified functions are used (otherwise all components are included). If the principal quantum number $n$ is given, the $n-l$’th atomic function of the given type will be used (e.g., for ''2s'' the second $s$-function, for ''2p'', the first $p$ function, for ''4d'' the second $d$ function). If $n$ is not given, the first function of the given type is used. Note that the program does currently not check for pseudopotentialsand the appropriate $n$ must be determined by the user.+where //n// is the principal quantum number, and //type// is ''%%s, p, d%%'',…. Alternatively, individual components such as ''%%px, py, pz%%'', or ''%%d0, d1+, d1-, d2+, d2-%%'' can also be given, and then only the specified functions are used (otherwise all components are included). If the principal quantum number $n$ is given, the $n-l$’th atomic function of the given type will be used (e.g., for ''2s'' the second $s$-function, for ''2p'', the first $p$ function, for ''4d'' the second $d$ function). If $n$ is not given, the first function of the given type is used.  
 + 
 +From Molpro version 2022.2 ''n'' is the principal quantum numberindependent of how many orbitals are in peudopotentials (ECPs). This is different to earlier versions, were counted the number of orbitals outside the ECP.
  
 Example: Example: