RETURN

(4p 3 ) 4 S       Z=32       Ge -

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 4s - electron
1 1s 30.162600 0.750540 -0.303930 -0.113010 -0.030070
2 1s 36.634800 0.242720 -0.022870 -0.011910 -0.001270
3 2s 26.911700 0.011960 -0.164000 -0.072730 -0.016630
4 2s 13.850200 -0.000820 1.033010 0.438570 0.106440
5 3s 12.836800 0.001510 0.139800 0.242540 0.074000
6 3s 7.870440 -0.000960 0.020400 -0.506450 -0.159420
7 3s 5.253040 0.000420 -0.002680 -0.719420 -0.199140
8 4s 2.865280 -0.000130 0.000730 -0.012820 0.441390
9 4s 1.774030 0.000090 -0.000470 0.004300 0.544220
10 4s 1.094010 -0.000030 0.000160 -0.001370 0.161240
ORB.ENERGY,a.u. -404.990940 -51.897380 -6.937610 -0.319230
NORM 1.000007 1.000009 1.000002 1.000005
< R > 0.047838 0.213051 0.632272 2.322548
< R2 > 0.003066 0.053470 0.460102 6.333274
< 1/R > 31.507549 6.950550 2.232674 0.559147
< 1/R**2 > 1995.080006 197.170191 30.383311 2.033843
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 13.380700 0.838640 0.333750 0.057740
2 2p 21.685400 0.113850 0.040850 0.006630
3 3p 12.846800 0.047450 0.091040 0.016150
4 3p 8.096200 0.038020 -0.369150 -0.069710
5 3p 5.162510 -0.009600 -0.737120 -0.142820
6 4p 3.730390 0.003720 -0.066520 0.034860
7 4p 2.157250 -0.001520 0.001650 0.407490
8 4p 1.257830 0.000710 -0.000890 0.487310
9 4p 0.738710 -0.000240 0.000270 0.251560
ORB.ENERGY,a.u. -45.983590 -4.909160 -0.058930
NORM 0.999983 1.000002 0.999990
< R > 0.185181 0.650741 3.341538
< R2 > 0.041948 0.497139 13.720779
< 1/R > 6.890127 2.104168 0.393930
< 1/R**2 > 64.743220 9.616333 0.398282
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 3.801120 0.449480
2 3d 2.278660 0.118880
3 3d 6.094850 0.333750
4 3d 8.776590 0.206650
5 3d 14.781200 0.028130
ORB.ENERGY,a.u. -1.382170
NORM 1.000007
< R > 0.721457
< R2 > 0.657834
< 1/R > 1.793188
< 1/R**2 > 4.277219

Total Energy= -2076.92794938 a.u.

Kinetic Energy= 2075.39423415 a.u.

Potential Energy= -4152.32218353 a.u.

Virial Ratio = -2.00073900

***** TESTING *****

1.0 - <1s 1s> = -0.7172E-05

1.0 - <2s 2s> = -0.8820E-05

1.0 - <3s 3s> = -0.2183E-05

1.0 - <4s 4s> = -0.5169E-05

1.0 - <2p 2p> = 0.1711E-04

1.0 - <3p 3p> = -0.2364E-05

1.0 - <4p 4p> = 0.9547E-05

1.0 - <3d 3d> = -0.6820E-05

<1s 2s> = 0.2155E-05

<1s 3s> = -0.1011E-04

<2s 3s> = -0.3958E-06

<1s 4s> = -0.2791E-05

<2s 4s> = -0.9897E-06

<3s 4s> = 0.2383E-06

<2p 3p> = -0.2215E-06

<2p 4p> = -0.4546E-05

<3p 4p> = -0.1829E-05

RETURN