RETURN

(3d 10 4s 2 ) 1 S       Z=30       Zn 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 4s - electron
1 1s 29.486000 -0.955040 -0.319730 -0.119700 -0.023020
2 1s 43.285900 -0.030570 0.004580 0.001130 -0.000320
3 2s 24.739900 -0.018860 -0.183300 -0.078400 -0.017580
4 2s 13.155100 -0.003840 1.005560 0.419340 0.088500
5 3s 12.007200 0.002640 0.177700 0.234990 0.044660
6 3s 7.198990 -0.002870 0.033500 -0.353240 -0.027310
7 3s 5.905120 0.002460 -0.016510 -0.586920 -0.214650
8 4s 4.832150 -0.000490 0.003050 -0.291270 -0.008820
9 4s 2.302950 0.000090 -0.000350 -0.005390 0.414280
10 4s 1.394780 -0.000060 0.000240 0.001640 0.526760
11 4s 0.942640 0.000020 -0.000100 -0.000500 0.174220
ORB.ENERGY,a.u. -353.303980 -44.361880 -5.637770 -0.292490
NORM 1.000007 1.000000 1.000003 1.000006
< R > 0.051086 0.228772 0.690600 2.898399
< R2 > 0.003497 0.061671 0.550250 9.877453
< 1/R > 29.512158 6.467126 2.040093 0.441812
< 1/R**2 > 1751.095965 170.799661 25.329295 1.155057
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 12.371100 0.872250 -0.358940
2 2p 20.718200 0.102370 -0.028670
3 3p 8.825550 0.063990 -0.142690
4 3p 6.899640 -0.010650 0.645450
5 3p 4.136600 0.002030 0.582740
6 3p 2.201190 -0.000070 0.022970
ORB.ENERGY,a.u. -38.924940 -3.839310
NORM 0.999985 1.000016
< R > 0.199512 0.719800
< R2 > 0.048728 0.611195
< 1/R > 6.401612 1.904478
< 1/R**2 > 55.956948 7.913219
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 5.028090 0.380990
2 3d 14.557400 0.020360
3 3d 8.004500 0.229080
4 3d 3.052160 0.380950
5 3d 1.788690 0.160370
ORB.ENERGY,a.u. -0.782560
NORM 1.000001
< R > 0.874832
< R2 > 1.004743
< 1/R > 1.530558
< 1/R**2 > 3.202612

Total Energy= -1779.12164515 a.u.

Kinetic Energy= 1777.84113948 a.u.

Potential Energy= -3556.96278463 a.u.

Virial Ratio = -2.00072026

***** TESTING *****

1.0 - <1s 1s> = -0.7060E-05

1.0 - <2s 2s> = -0.8596E-07

1.0 - <3s 3s> = -0.3120E-05

1.0 - <4s 4s> = -0.6054E-05

1.0 - <2p 2p> = 0.1473E-04

1.0 - <3p 3p> = -0.1574E-04

1.0 - <3d 3d> = -0.1344E-05

<1s 2s> = -0.2500E-05

<1s 3s> = 0.2506E-05

<2s 3s> = 0.6941E-05

<1s 4s> = -0.2507E-05

<2s 4s> = 0.7081E-05

<3s 4s> = 0.4475E-05

<2p 3p> = -0.1655E-05

RETURN