RETURN

(3d 10 4s 1 ) 2 S       Z=29       Cu 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 28.483900 -0.957890 -0.318050 -0.119060 -0.022670
2 1s 42.505600 -0.028560 0.004120 0.001600 0.001430
3 2s 23.547800 -0.017590 -0.197690 -0.081690 -0.009410
4 2s 13.266700 -0.004570 0.936630 0.383420 0.056040
5 3s 11.520600 0.004400 0.297750 0.284660 0.089530
6 3s 8.097720 -0.005840 -0.045820 0.049730 -0.115800
7 3s 6.708270 0.004070 0.040070 -0.831110 -0.039510
8 4s 5.079480 -0.000630 -0.004600 -0.446390 -0.157510
9 4s 3.190950 0.000150 0.001270 -0.032570 0.174630
10 4s 1.535640 -0.000030 -0.000280 0.000860 0.664260
11 4s 0.870510 0.000010 0.000100 -0.000370 0.344690
ORB.ENERGY,a.u. -328.791730 -40.818040 -5.011260 -0.237950
NORM 1.000008 1.000003 1.000008 1.000009
< R > 0.052880 0.237542 0.722790 3.345750
< R2 > 0.003748 0.066500 0.603501 13.269196
< 1/R > 28.514637 6.225272 1.947422 0.381499
< 1/R**2 > 1634.972600 158.328401 23.057524 0.805055
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 11.886100 0.843020 -0.320740
2 2p 19.580600 0.117140 -0.040700
3 3p 10.839800 0.044990 -0.105290
4 3p 7.306700 0.030120 0.371640
5 3p 4.570170 -0.005110 0.670960
6 3p 2.893650 0.001820 0.149590
ORB.ENERGY,a.u. -35.616990 -3.324150
NORM 0.999993 1.000011
< R > 0.207535 0.757509
< R2 > 0.052748 0.678350
< 1/R > 6.157478 1.810447
< 1/R**2 > 51.803082 7.168298
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 5.218510 0.298530
2 3d 12.968800 0.026490
3 3d 7.611390 0.186250
4 3d 3.187340 0.422140
5 3d 1.662480 0.262910
ORB.ENERGY,a.u. -0.490740
NORM 1.000009
< R > 0.990161
< R2 > 1.328047
< 1/R > 1.391438
< 1/R**2 > 2.702662

Total Energy= -1640.10500683 a.u.

Kinetic Energy= 1638.96393034 a.u.

Potential Energy= -3279.06893717 a.u.

Virial Ratio = -2.00069622

***** TESTING *****

1.0 - <1s 1s> = -0.8471E-05

1.0 - <2s 2s> = -0.2882E-05

1.0 - <3s 3s> = -0.8088E-05

1.0 - <4s 4s> = -0.8989E-05

1.0 - <2p 2p> = 0.6765E-05

1.0 - <3p 3p> = -0.1085E-04

1.0 - <3d 3d> = -0.8659E-05

<1s 2s> = 0.2971E-05

<1s 3s> = -0.6437E-05

<2s 3s> = -0.2872E-07

<1s 4s> = 0.1330E-04

<2s 4s> = -0.4409E-05

<3s 4s> = -0.1471E-05

<2p 3p> = 0.1524E-05

RETURN