Ac and Sr ============= *The following instructions assume familiarity with the main programs of the pCI package.* In this section, we describe a method used to construct basis sets for the case of neutral atoms. In these example, we utilize a single ``HFD.INP`` to construct the orbitals. Ac -- .. code-block:: Ac KL = 0 # (0 - new calculation, 1 - continue) NS = 36 # number of orbitals NSO= 24 # number of closed orbitals (in this case only 1s2, 2s2) Z = 89.0 # atomic number AM = 227.00 # atomic mass JM = -2.0 # (-2 - average for non-relativistic configuration) R2 = 60.0 # radius of cavity kbr= 2 # key for Breit (0 - Coulomb, 1 - Gaunt, 2 - Full Breit) rnuc= 5.7350 # (optional) rms nuclear radius (https://www-nds.iaea.org/radii/) NL J QQ KP NC 1 1S (1/2) 2.0000 0 0 2 2S (1/2) 2.0000 0 0 3 2P (1/2) 2.0000 0 0 4 2P (3/2) 4.0000 0 0 5 3S (1/2) 2.0000 0 0 6 3P (1/2) 2.0000 0 0 7 3P (3/2) 4.0000 0 0 8 3D (3/2) 4.0000 0 0 9 3D (5/2) 6.0000 0 0 10 4S (1/2) 2.0000 0 0 11 4P (1/2) 2.0000 0 0 12 4P (3/2) 4.0000 0 0 13 4D (3/2) 4.0000 0 0 14 4D (5/2) 6.0000 0 0 15 4F (5/2) 6.0000 0 0 16 4F (7/2) 8.0000 0 0 17 5S (1/2) 2.0000 0 0 18 5P (1/2) 2.0000 0 0 19 5P (3/2) 4.0000 0 0 20 5D (3/2) 4.0000 0 0 21 5D (5/2) 6.0000 0 0 22 6S (1/2) 2.0000 0 0 23 6P (1/2) 2.0000 0 0 24 6P (3/2) 4.0000 0 0 25 7S (1/2) 1.0000 0 1 26 6D (3/2) 1.0000 0 2 27 6D (5/2) 0.0000 0 2 28 7P (1/2) 1.0000 0 3 29 7P (3/2) 0.0000 0 3 30 5F (5/2) 1.0000 0 4 31 5F (7/2) 0.0000 0 4 32 8S (1/2) 1.0000 0 5 33 7D (3/2) 1.0000 0 6 34 7D (5/2) 0.0000 0 6 35 8P (1/2) 1.0000 0 7 36 8P (3/2) 0.0000 0 7 Sr -- .. code-block:: Sr III KL = 0 # (0 - new calculation, 1 - continue) NS = 20 # number of orbitals NSO= 12 # number of closed orbitals (in this case only 1s2, 2s2) Z = 38.0 # atomic number AM = 90.000 # atomic mass JM = -2.0 # (-2 - average for non-relativistic configuration) R2 = 60.0 # radius of cavity kbr= 0 # key for Breit (0 - Coulomb, 1 - Gaunt, 2 - Full Breit) NL J QQ KP NC 1 1S (1/2) 2.0000 0 0 2 2S (1/2) 2.0000 0 0 3 2P (1/2) 2.0000 0 0 4 2P (3/2) 4.0000 0 0 5 3S (1/2) 2.0000 0 0 6 3P (1/2) 2.0000 0 0 7 3P (3/2) 4.0000 0 0 8 3D (3/2) 4.0000 0 0 9 3D (5/2) 6.0000 0 0 10 4S (1/2) 2.0000 0 0 11 4P (1/2) 2.0000 0 0 12 4P (3/2) 4.0000 0 0 13 5S (1/2) 1.0000 0 1 14 5P (1/2) 1.0000 0 2 15 5P (3/2) 0.0000 0 2 16 4D (3/2) 1.0000 0 3 17 4D (5/2) 0.0000 0 3 18 6S (1/2) 1.0000 0 4 19 6P (1/2) 1.0000 0 5 20 6P (3/2) 0.0000 0 5