RETURN

(3p 3 ) 4 S       Z=15       P 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 16.148900 0.838800 -0.207610 0.055810
2 1s 23.283600 0.017500 -0.016570 0.005260
3 2s 5.603220 0.005270 0.945660 -0.285760
4 2s 14.521400 0.169640 -0.150790 0.044950
5 3s 2.399900 0.000490 0.001250 0.606320
6 3s 1.483700 -0.000200 0.000350 0.525330
7 3s 4.695350 -0.001880 0.164390 -0.117130
ORB.ENERGY,a.u. -79.969820 -7.511130 -0.696380
NORM 0.999996 1.000009 1.000011
< R > 0.103804 0.515668 1.933400
< R2 > 0.014488 0.315928 4.351267
< 1/R > 14.573566 2.831783 0.694654
< 1/R**2 > 428.577428 33.070731 2.713627
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 6.514650 0.655210 -0.157970
2 2p 12.371500 0.037260 -0.008540
3 3p 2.027050 0.009410 0.533630
4 3p 1.197960 -0.002110 0.555060
5 3p 4.874550 0.381900 -0.097820
ORB.ENERGY,a.u. -5.400990 -0.391750
NORM 0.999984 1.000015
< R > 0.483391 2.321997
< R2 > 0.291787 6.381157
< 1/R > 2.706216 0.570191
< 1/R**2 > 10.283591 0.715804

Total Energy= -340.71762234 a.u.

Kinetic Energy= 340.71907970 a.u.

Potential Energy= -681.43670205 a.u.

Virial Ratio = -1.99999572

***** TESTING *****

1.0 - <1s 1s> = 0.3892E-05

1.0 - <2s 2s> = -0.8629E-05

1.0 - <3s 3s> = -0.1120E-04

1.0 - <2p 2p> = 0.1566E-04

1.0 - <3p 3p> = -0.1481E-04

<1s 2s> = -0.9674E-05

<1s 3s> = -0.6186E-05

<2s 3s> = -0.3768E-07

<2p 3p> = 0.1183E-05

RETURN