RETURN

(3d 2 4s 2 ) 3 F       Z=21       Sc -

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 20.883200 -0.944960 -0.286720 -0.101700 -0.015130
2 1s 33.235000 -0.020430 -0.001070 0.000500 -0.000250
3 2s 18.123500 -0.043440 -0.149160 -0.054270 -0.009570
4 2s 8.489430 -0.004070 1.000720 0.375900 0.061400
5 3s 7.427370 0.002830 0.147220 0.241120 0.032850
6 3s 4.765610 -0.002730 -0.001370 -0.497120 -0.047160
7 3s 3.229220 0.003110 0.010660 -0.539570 -0.187740
8 4s 3.247120 -0.001620 -0.005090 -0.198210 0.045670
9 4s 1.530910 0.000100 0.000410 -0.019610 0.224890
10 4s 0.950610 -0.000050 -0.000200 0.007480 0.500420
11 4s 0.480550 0.000010 0.000050 -0.001740 0.461010
ORB.ENERGY,a.u. -165.610640 -18.769420 -2.265930 -0.015630
NORM 1.000000 1.000015 1.000003 0.999997
< R > 0.073533 0.343180 1.089392 5.876558
< R2 > 0.007258 0.139116 1.367768 43.122666
< 1/R > 20.537898 4.284554 1.270419 0.226749
< 1/R**2 > 849.599265 75.315956 9.635003 0.275236
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 9.601900 0.685390 -0.231000
2 2p 16.537700 0.045610 -0.014300
3 3p 7.862580 0.319160 -0.141230
4 3p 4.088960 0.014190 0.443810
5 3p 2.857100 -0.004830 0.447100
6 3p 2.081410 0.001370 0.236140
ORB.ENERGY,a.u. -15.360840 -1.287900
NORM 1.000001 1.000003
< R > 0.307046 1.190857
< R2 > 0.116085 1.670921
< 1/R > 4.192004 1.137980
< 1/R**2 > 24.229534 2.847217
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 3.297270 0.318810
2 3d 8.568110 0.022740
3 3d 4.927540 0.069480
4 3d 1.615410 0.543490
5 3d 0.743810 0.282460
ORB.ENERGY,a.u. -0.060820
NORM 1.000001
< R > 2.115381
< R2 > 6.285515
< 1/R > 0.684034
< 1/R**2 > 0.691468

Total Energy= -759.92795012 a.u.

Kinetic Energy= 759.69004514 a.u.

Potential Energy= -1519.61799526 a.u.

Virial Ratio = -2.00031316

***** TESTING *****

1.0 - <1s 1s> = -0.4387E-06

1.0 - <2s 2s> = -0.1547E-04

1.0 - <3s 3s> = -0.3430E-05

1.0 - <4s 4s> = 0.2602E-05

1.0 - <2p 2p> = -0.1306E-05

1.0 - <3p 3p> = -0.2993E-05

1.0 - <3d 3d> = -0.6832E-06

<1s 2s> = -0.8996E-05

<1s 3s> = 0.3837E-05

<2s 3s> = -0.5204E-05

<1s 4s> = 0.1636E-05

<2s 4s> = 0.9811E-06

<3s 4s> = -0.3441E-06

<2p 3p> = 0.9326E-05

RETURN