RETURN

(3s 2 ) 1 S       Z=12       Mg 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
1 1s 12.322500 0.877250 -0.217290 0.041580
2 1s 19.547500 0.025450 -0.008660 0.001800
3 2s 4.439090 0.005340 0.855630 -0.179000
4 2s 11.166300 0.116740 -0.119220 0.024760
5 3s 1.486710 0.000470 -0.001950 0.463530
6 3s 0.896670 -0.000220 0.000940 0.619820
7 3s 3.475620 -0.001470 0.265930 -0.075890
ORB.ENERGY,a.u. -49.031460 -3.767530 -0.252970
NORM 0.999985 1.000002 0.999998
< R > 0.130591 0.690360 3.252396
< R2 > 0.022955 0.571166 12.405941
< 1/R > 11.597794 2.107758 0.399366
< 1/R**2 > 271.849284 18.383246 0.788107
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 2.718690 0.527730
2 2p 4.700070 0.465160
3 2p 8.505180 0.074070
ORB.ENERGY,a.u. -2.282040
NORM 0.999988
< R > 0.684897
< R2 > 0.597181
< 1/R > 1.951663
< 1/R**2 > 5.468517

Total Energy= -199.61266414 a.u.

Kinetic Energy= 199.60993141 a.u.

Potential Energy= -399.22259555 a.u.

Virial Ratio = -2.00001369

***** TESTING *****

1.0 - <1s 1s> = 0.1537E-04

1.0 - <2s 2s> = -0.2459E-05

1.0 - <3s 3s> = 0.2027E-05

1.0 - <2p 2p> = 0.1246E-04

<1s 2s> = -0.4836E-05

<1s 3s> = -0.1210E-05

<2s 3s> = -0.2481E-05

RETURN