RETURN

(3d 1 4s 2 ) 2 D       Z=21       Sc 0

F( r ) = Σ j   C j   S nl ( α j ,r) Y l,m ( r )

Table 1.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)

j S nl j (α j ,r) C j
nl j α j 1s - electron 2s - electron 3s - electron 4s - electron
1 1s 20.881300 -0.945400 0.286540 -0.102220 -0.024000
2 1s 33.430000 -0.020100 0.001160 0.000260 -0.000070
3 2s 18.187800 -0.042940 0.147070 -0.054630 -0.013510
4 2s 8.428000 -0.004970 -1.011540 0.385090 0.093250
5 3s 7.453800 0.003850 -0.127620 0.228890 0.057880
6 3s 4.782400 -0.003920 -0.009920 -0.455140 -0.102740
7 3s 3.240650 0.004570 0.000400 -0.631810 -0.234460
8 4s 3.258550 -0.002440 -0.000510 -0.136620 0.022720
9 4s 1.542760 0.000210 -0.000080 -0.018740 0.486310
10 4s 0.969850 -0.000200 0.000080 0.014350 0.506140
11 4s 0.760620 0.000100 -0.000040 -0.007120 0.105930
ORB.ENERGY,a.u. -165.900020 -19.080710 -2.567380 -0.210140
NORM 1.000003 1.000008 0.999982 0.999999
< R > 0.073535 0.343181 1.079309 3.958857
< R2 > 0.007259 0.139113 1.339715 18.055210
< 1/R > 20.537495 4.284382 1.281953 0.320341
< 1/R**2 > 849.577654 75.309912 9.812182 0.616977
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 9.588280 0.689330 -0.235740
2 2p 16.636000 0.044590 -0.014060
3 3p 7.839420 0.316600 -0.142080
4 3p 4.100680 0.012930 0.437270
5 3p 2.867100 -0.003970 0.494130
6 3p 2.088910 0.000960 0.192470
ORB.ENERGY,a.u. -15.668340 -1.574590
NORM 0.999995 1.000006
< R > 0.307064 1.174356
< R2 > 0.116091 1.619594
< 1/R > 4.191505 1.152141
< 1/R**2 > 24.223779 2.911995
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 3.606000 0.313570
2 3d 8.631900 0.026630
3 3d 4.921900 0.061410
4 3d 1.889400 0.567800
5 3d 1.010000 0.202710
ORB.ENERGY,a.u. -0.343570
NORM 1.000006
< R > 1.677920
< R2 > 3.657808
< 1/R > 0.798739
< 1/R**2 > 0.885958

Total Energy= -759.97080056 a.u.

Kinetic Energy= 759.73327132 a.u.

Potential Energy= -1519.70407188 a.u.

Virial Ratio = -2.00031265

***** TESTING *****

1.0 - <1s 1s> = -0.2960E-05

1.0 - <2s 2s> = -0.8377E-05

1.0 - <3s 3s> = 0.1770E-04

1.0 - <4s 4s> = 0.1342E-05

1.0 - <2p 2p> = 0.5305E-05

1.0 - <3p 3p> = -0.5943E-05

1.0 - <3d 3d> = -0.5660E-05

<1s 2s> = 0.9698E-05

<1s 3s> = -0.4295E-05

<2s 3s> = -0.3809E-05

<1s 4s> = -0.6863E-05

<2s 4s> = 0.7716E-06

<3s 4s> = 0.5249E-05

<2p 3p> = -0.1029E-04

RETURN