[复习]NBO输出结果分析.docVIP

NBO输出结果分析 NBO 结果输出内容（1）2008-10-24 13:091.NATURAL POPULATIONS: Natural atomic orbital occupancies For each of the 28 NAO functions, this table lists the atom to which the NAO is attached, the angular momentum type (s, px, etc.), the orbital type (whether core, valence, or Rydberg, with a conventional hydrogenic-type label), the orbital occupancy (number of electrons, or natural population of the orbital), and the orbital energy (in atomic units: 1 a.u. = 627.5 kcal/mol). Note that the occupancies of the Rydberg (Ryd) NAOs are typically much lower than those of the core (Cor) and valence (Val)