RETURN

(3p 1 ) 2 P       Z=13       Al 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 13.773000 0.853190 -0.218080 0.049860
2 1s 22.000600 0.017000 -0.006190 0.001660
3 2s 4.589210 0.005880 0.971220 -0.245970
4 2s 12.438200 0.153830 -0.124960 0.031270
5 3s 1.911500 0.001230 -0.012300 0.484920
6 3s 1.144590 -0.000450 0.003240 0.638330
7 3s 3.409730 -0.002540 0.138410 -0.094050
ORB.ENERGY,a.u. -58.500500 -4.909730 -0.392960
NORM 0.999993 1.000003 0.999997
< R > 0.120254 0.620016 2.599156
< R2 > 0.019457 0.458874 7.882403
< 1/R > 12.589165 2.348575 0.506670
< 1/R**2 > 320.141102 22.784738 1.357846
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 5.304230 0.650020 -0.117530
2 2p 10.106900 0.048550 -0.008850
3 3p 1.497060 0.011390 0.391230
4 3p 0.861520 -0.002910 0.683770
5 3p 3.826810 0.386660 -0.072580
ORB.ENERGY,a.u. -3.217440 -0.209970
NORM 0.999998 1.000007
< R > 0.600491 3.417428
< R2 > 0.455257 13.811109
< 1/R > 2.205167 0.380126
< 1/R**2 > 6.915543 0.311563

Total Energy= -241.87560075 a.u.

Kinetic Energy= 241.86864509 a.u.

Potential Energy= -483.74424584 a.u.

Virial Ratio = -2.00002876

***** TESTING *****

1.0 - <1s 1s> = 0.6690E-05

1.0 - <2s 2s> = -0.2799E-05

1.0 - <3s 3s> = 0.3472E-05

1.0 - <2p 2p> = 0.1815E-05

1.0 - <3p 3p> = -0.7313E-05

<1s 2s> = -0.7121E-05

<1s 3s> = -0.3816E-05

<2s 3s> = 0.5158E-05

<2p 3p> = -0.8610E-05

RETURN