RETURN

(4s 2 ) 1 S       Z=20       Ca 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 19.973100 -0.941940 -0.282160 -0.098960 -0.023940
2 1s 32.150000 -0.018030 -0.000930 0.000530 0.000280
3 2s 17.239400 -0.050720 -0.150340 -0.053340 -0.012230
4 2s 8.403610 -0.002160 0.896040 0.329430 0.077770
5 3s 7.469070 0.000510 0.256590 0.224400 0.062580
6 3s 3.959360 -0.000100 0.009780 -0.705240 -0.240850
7 3s 3.016570 0.000170 0.000870 -0.121440 0.052800
8 4s 3.091050 -0.000060 -0.001730 -0.355250 -0.152430
9 4s 1.628840 0.000000 0.000510 -0.015490 0.326990
10 4s 1.012030 0.000000 -0.000290 0.005660 0.662640
11 4s 0.667330 0.000000 0.000100 -0.001790 0.131500
ORB.ENERGY,a.u. -149.363820 -16.822800 -2.245350 -0.195510
NORM 1.000003 0.999995 1.000011 0.999989
< R > 0.077301 0.363504 1.159413 4.218690
< R2 > 0.008023 0.156174 1.545958 20.462937
< 1/R > 19.541946 4.040765 1.188777 0.299753
< 1/R**2 > 769.393631 67.036269 8.394991 0.535037
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 9.129150 0.678370 -0.225530
2 2p 15.994700 0.042330 -0.012760
3 3p 7.377790 0.333530 -0.137160
4 3p 3.629740 0.012410 0.544650
5 3p 2.348620 -0.004540 0.525930
6 3p 1.640380 0.001320 0.044920
ORB.ENERGY,a.u. -13.629340 -1.340660
NORM 0.999991 1.000003
< R > 0.326866 1.274551
< R2 > 0.131723 1.907848
< 1/R > 3.944051 1.058774
< 1/R**2 > 21.490086 2.462186

Total Energy= -676.96522684 a.u.

Kinetic Energy= 676.74931341 a.u.

Potential Energy= -1353.71454025 a.u.

Virial Ratio = -2.00031904

***** TESTING *****

1.0 - <1s 1s> = -0.2840E-05

1.0 - <2s 2s> = 0.5268E-05

1.0 - <3s 3s> = -0.1082E-04

1.0 - <4s 4s> = 0.1148E-04

1.0 - <2p 2p> = 0.8830E-05

1.0 - <3p 3p> = -0.3335E-05

<1s 2s> = -0.6052E-05

<1s 3s> = -0.7418E-05

<2s 3s> = -0.8203E-05

<1s 4s> = 0.5173E-05

<2s 4s> = -0.4331E-05

<3s 4s> = 0.6975E-05

<2p 3p> = 0.2533E-06

RETURN