RETURN

(3d 10 4s 2 ) 1 S       Z=29       Cu -

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 28.663900 -0.965540 -0.314720 -0.118640 -0.014720
2 1s 46.013300 -0.017210 0.003530 0.001770 -0.000040
3 2s 23.949100 -0.021520 -0.183550 -0.072360 -0.010750
4 2s 13.144200 -0.005440 0.912290 0.363340 0.050190
5 3s 12.169700 0.003900 0.266280 0.255160 0.029450
6 3s 6.663200 -0.016430 0.203810 0.507560 0.275740
7 3s 6.379700 0.015750 -0.178270 -1.350870 -0.415260
8 4s 4.732780 -0.000560 0.005220 -0.362050 -0.013420
9 4s 2.068770 0.000070 -0.000480 -0.008260 0.306210
10 4s 1.075780 -0.000030 0.000220 0.002350 0.541520
11 4s 0.526750 0.000010 -0.000070 -0.000710 0.381990
ORB.ENERGY,a.u. -328.597570 -40.624730 -4.816690 -0.020530
NORM 1.000003 0.999990 0.999990 1.000003
< R > 0.052880 0.237535 0.722523 4.690738
< R2 > 0.003748 0.066498 0.603005 28.587581
< 1/R > 28.514352 6.225333 1.948019 0.294111
< 1/R**2 > 1635.004660 158.321170 23.069830 0.462604
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 12.005600 0.842890 -0.326990
2 2p 19.856500 0.107440 -0.035110
3 3p 10.593800 0.059690 -0.101220
4 3p 7.213960 0.026050 0.370090
5 3p 4.624160 -0.004950 0.647280
6 3p 2.962920 0.001800 0.171490
ORB.ENERGY,a.u. -35.423510 -3.128920
NORM 1.000009 1.000015
< R > 0.207537 0.757415
< R2 > 0.052747 0.678277
< 1/R > 6.157606 1.810792
< 1/R**2 > 51.805529 7.170177
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.944220 0.286300
2 3d 13.435000 0.024610
3 3d 7.376390 0.229090
4 3d 3.068710 0.419190
5 3d 1.583190 0.240550
ORB.ENERGY,a.u. -0.294820
NORM 1.000004
< R > 0.993713
< R2 > 1.344476
< 1/R > 1.389924
< 1/R**2 > 2.699393

Total Energy= -1640.10229288 a.u.

Kinetic Energy= 1638.96870660 a.u.

Potential Energy= -3279.07099948 a.u.

Virial Ratio = -2.00069165

***** TESTING *****

1.0 - <1s 1s> = -0.3258E-05

1.0 - <2s 2s> = 0.1030E-04

1.0 - <3s 3s> = 0.1021E-04

1.0 - <4s 4s> = -0.2733E-05

1.0 - <2p 2p> = -0.9158E-05

1.0 - <3p 3p> = -0.1481E-04

1.0 - <3d 3d> = -0.4149E-05

<1s 2s> = 0.1325E-04

<1s 3s> = -0.4348E-05

<2s 3s> = -0.7260E-05

<1s 4s> = 0.2189E-05

<2s 4s> = -0.2614E-06

<3s 4s> = 0.5066E-05

<2p 3p> = -0.7475E-06

RETURN