RETURN

(3p 6 ) 1 S       Z=17       Cl -

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 17.240500 0.923890 -0.259950 -0.076130
2 1s 28.922500 0.013570 -0.003390 -0.001220
3 2s 6.810540 0.002740 0.902970 0.292440
4 2s 15.178100 0.076930 -0.140670 -0.045640
5 3s 2.871810 0.000020 0.003500 -0.697810
6 3s 1.672330 -0.000020 0.000570 -0.452810
7 3s 5.869220 -0.000550 0.233870 0.150740
ORB.ENERGY,a.u. -104.505150 -10.228910 -0.732950
NORM 1.000007 1.000006 1.000000
< R > 0.091298 0.441819 1.601445
< R2 > 0.011201 0.231324 3.008068
< 1/R > 16.559687 3.313886 0.853041
< 1/R**2 > 552.976718 45.202263 4.218088
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 7.629720 0.653750 -0.162230
2 2p 13.763800 0.039360 -0.009980
3 3p 2.926460 0.012970 0.329590
4 3p 1.015650 0.000560 0.302690
5 3p 5.939960 0.369980 -0.113360
6 3p 1.831880 -0.002730 0.524360
ORB.ENERGY,a.u. -7.695330 -0.149220
NORM 0.999992 1.000003
< R > 0.405382 2.027919
< R2 > 0.203861 5.097213
< 1/R > 3.202947 0.679653
< 1/R**2 > 14.286779 1.043445

Total Energy= -459.68739445 a.u.

Kinetic Energy= 459.58126532 a.u.

Potential Energy= -919.26865977 a.u.

Virial Ratio = -2.00023093

***** TESTING *****

1.0 - <1s 1s> = -0.6970E-05

1.0 - <2s 2s> = -0.6397E-05

1.0 - <3s 3s> = -0.3086E-07

1.0 - <2p 2p> = 0.8043E-05

1.0 - <3p 3p> = -0.3004E-05

<1s 2s> = -0.1488E-05

<1s 3s> = -0.9483E-05

<2s 3s> = 0.1017E-04

<2p 3p> = -0.1591E-05

RETURN