| 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 pseudopotentials, and 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. |