RETURN

(3d 8 4s 2 ) 3 F       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 28.211700 -0.964370 -0.314560 -0.120650 -0.028880
2 1s 43.001900 -0.032090 -0.000330 0.000640 -0.000970
3 2s 23.819600 -0.001350 -0.192680 -0.077450 -0.024430
4 2s 13.420300 -0.012510 0.906920 0.368850 0.104270
5 3s 11.650600 0.009260 0.320270 0.309890 0.067090
6 3s 6.804950 -0.018960 -0.062880 -0.550990 0.068730
7 3s 5.962410 0.017710 0.068270 -0.291450 -0.380530
8 4s 5.018730 -0.002620 -0.010180 -0.407810 -0.004960
9 4s 2.170310 0.000310 0.001380 -0.010600 0.686670
10 4s 1.327620 -0.000230 -0.001030 0.005820 0.414050
11 4s 0.897070 0.000100 0.000430 -0.002220 -0.031530
ORB.ENERGY,a.u. -329.672250 -41.750980 -5.888440 -0.651950
NORM 1.000015 1.000021 1.000011 1.000003
< R > 0.052882 0.237545 0.713082 2.471704
< R2 > 0.003748 0.066498 0.585438 6.990255
< 1/R > 28.514036 6.225356 1.973077 0.515955
< 1/R**2 > 1635.021248 158.357109 23.659471 1.712719
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 12.539600 0.790010 -0.306310
2 2p 20.265000 0.091830 -0.031680
3 3p 11.180400 0.138670 -0.121830
4 3p 6.989930 0.021430 0.403920
5 3p 4.499570 -0.004170 0.658470
6 3p 2.982750 0.001420 0.106140
ORB.ENERGY,a.u. -36.540380 -4.165980
NORM 1.000013 1.000005
< R > 0.207549 0.742722
< R2 > 0.052747 0.648424
< 1/R > 6.156946 1.841179
< 1/R**2 > 51.792858 7.384370
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.986290 0.376030
2 3d 13.338500 0.026810
3 3d 7.568390 0.220910
4 3d 2.994970 0.434800
5 3d 1.787850 0.086460
ORB.ENERGY,a.u. -1.383520
NORM 0.999989
< R > 0.856460
< R2 > 0.933389
< 1/R > 1.522931
< 1/R**2 > 3.112352

Total Energy= -1639.46167996 a.u.

Kinetic Energy= 1638.49325226 a.u.

Potential Energy= -3277.95493222 a.u.

Virial Ratio = -2.00059105

***** TESTING *****

1.0 - <1s 1s> = -0.1463E-04

1.0 - <2s 2s> = -0.2051E-04

1.0 - <3s 3s> = -0.1110E-04

1.0 - <4s 4s> = -0.2820E-05

1.0 - <2p 2p> = -0.1318E-04

1.0 - <3p 3p> = -0.5039E-05

1.0 - <3d 3d> = 0.1055E-04

<1s 2s> = 0.7895E-06

<1s 3s> = -0.2036E-06

<2s 3s> = -0.4405E-05

<1s 4s> = 0.1057E-04

<2s 4s> = 0.6409E-05

<3s 4s> = -0.1625E-05

<2p 3p> = -0.2625E-05

RETURN