RETURN

(3p 6 ) 1 S       Z=19       K +

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 18.982600 0.939310 -0.277010 0.088890
2 1s 31.390500 0.017890 -0.001710 0.001730
3 2s 7.300790 0.004200 1.049650 -0.393680
4 2s 16.700100 0.053050 -0.137330 0.054150
5 3s 3.883310 0.001350 -0.006640 0.641140
6 3s 2.408810 -0.000370 0.002680 0.614850
7 3s 5.709950 -0.002550 0.086550 -0.215750
ORB.ENERGY,a.u. -133.753380 -14.709140 -1.964440
NORM 1.000000 1.000014 0.999996
< R > 0.081466 0.386408 1.277110
< R2 > 0.008913 0.176614 1.883148
< 1/R > 18.547187 3.797638 1.074651
< 1/R**2 > 693.302934 59.256830 6.817617
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 8.617350 0.671520 -0.209990
2 2p 15.195800 0.042240 -0.011780
3 3p 3.248170 0.010090 0.582210
4 3p 1.945630 -0.001960 0.529760
5 3p 6.883780 0.344290 -0.126380
ORB.ENERGY,a.u. -11.739220 -1.171090
NORM 1.000002 1.000013
< R > 0.349402 1.432122
< R2 > 0.150774 2.420594
< 1/R > 3.697184 0.941322
< 1/R**2 > 18.927096 1.954676

Total Energy= -599.19412607 a.u.

Kinetic Energy= 599.00845232 a.u.

Potential Energy= -1198.20257838 a.u.

Virial Ratio = -2.00030997

***** TESTING *****

1.0 - <1s 1s> = 0.9748E-07

1.0 - <2s 2s> = -0.1438E-04

1.0 - <3s 3s> = 0.3541E-05

1.0 - <2p 2p> = -0.2198E-05

1.0 - <3p 3p> = -0.1268E-04

<1s 2s> = 0.3444E-05

<1s 3s> = 0.7006E-05

<2s 3s> = 0.1133E-04

<2p 3p> = 0.4000E-05

RETURN