RETURN

(3p 3 ) 4 S       Z=17       Cl 2+

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 17.235000 0.902790 0.251710 0.078690
2 1s 25.845700 0.027780 0.008710 0.004380
3 2s 6.459770 0.004720 -0.991970 -0.359340
4 2s 15.621600 0.083860 0.133800 0.050050
5 3s 3.041490 0.000680 -0.007000 0.591490
6 3s 2.162240 -0.000310 0.001960 0.554250
7 3s 5.557140 -0.001990 -0.122630 -0.138770
ORB.ENERGY,a.u. -105.921400 -11.620180 -1.912320
NORM 1.000016 1.000016 1.000011
< R > 0.091290 0.441126 1.458243
< R2 > 0.011198 0.230473 2.438052
< 1/R > 16.560734 3.318419 0.931443
< 1/R**2 > 553.014848 45.306040 5.050554
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 7.261970 0.708010 -0.224280
2 2p 13.507000 0.048620 -0.014160
3 3p 2.622400 0.003450 0.631100
4 3p 1.842400 0.000140 0.451260
5 3p 5.655750 0.307430 -0.111550
ORB.ENERGY,a.u. -9.081280 -1.458090
NORM 0.999984 0.999985
< R > 0.405139 1.597482
< R2 > 0.203601 2.959808
< 1/R > 3.204467 0.833194
< 1/R**2 > 14.300267 1.524623

Total Energy= -458.22915006 a.u.

Kinetic Energy= 458.22374704 a.u.

Potential Energy= -916.45289710 a.u.

Virial Ratio = -2.00001179

***** TESTING *****

1.0 - <1s 1s> = -0.1629E-04

1.0 - <2s 2s> = -0.1618E-04

1.0 - <3s 3s> = -0.1062E-04

1.0 - <2p 2p> = 0.1565E-04

1.0 - <3p 3p> = 0.1473E-04

<1s 2s> = 0.1304E-05

<1s 3s> = 0.3424E-05

<2s 3s> = -0.4253E-05

<2p 3p> = -0.6574E-05

RETURN