RETURN

(3s 1 ) 2 S       Z=12       Mg +

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
1 1s 12.160100 0.896790 -0.225390 0.051150
2 1s 19.882200 0.023910 -0.006610 0.001600
3 2s 4.525300 0.004830 0.830690 -0.205820
4 2s 10.932800 0.096250 -0.116550 0.028730
5 3s 1.413550 0.000540 -0.000770 0.650000
6 3s 1.063210 -0.000350 0.001290 0.406550
7 3s 3.553630 -0.001150 0.296910 -0.095830
ORB.ENERGY,a.u. -49.356420 -4.085670 -0.541280
NORM 1.000003 1.000001 1.000006
< R > 0.130596 0.690599 2.841644
< R2 > 0.022956 0.571621 9.262097
< 1/R > 11.597880 2.107090 0.455235
< 1/R**2 > 271.851610 18.371954 1.072217
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 2.830190 0.603770
2 2p 5.125220 0.421070
3 2p 9.565770 0.040580
ORB.ENERGY,a.u. -2.602580
NORM 0.999990
< R > 0.683488
< R2 > 0.593773
< 1/R > 1.953975
< 1/R**2 > 5.479346

Total Energy= -199.37163286 a.u.

Kinetic Energy= 199.36920042 a.u.

Potential Energy= -398.74083328 a.u.

Virial Ratio = -2.00001220

***** TESTING *****

1.0 - <1s 1s> = -0.2597E-05

1.0 - <2s 2s> = -0.1015E-05

1.0 - <3s 3s> = -0.6486E-05

1.0 - <2p 2p> = 0.9610E-05

<1s 2s> = 0.8891E-05

<1s 3s> = -0.1459E-06

<2s 3s> = 0.5840E-05

RETURN