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
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
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