RETURN

(3d 7 4s 2 ) 4 F       Z=27       Co 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 26.832100 -0.961260 -0.303960 -0.114740 -0.023950
2 1s 44.270700 -0.014190 0.000890 0.001050 0.000120
3 2s 22.931400 -0.030230 -0.170980 -0.064990 -0.014250
4 2s 12.113600 -0.005460 0.880740 0.344170 0.074020
5 3s 11.311800 0.003990 0.278560 0.259700 0.057050
6 3s 6.728280 -0.004440 0.056720 -0.026900 0.019360
7 3s 5.581910 0.003740 -0.028380 -0.841880 -0.244600
8 4s 4.361150 -0.000680 0.004180 -0.326350 -0.047740
9 4s 2.156920 0.000150 -0.000640 -0.008310 0.384420
10 4s 1.307680 -0.000100 0.000410 0.003090 0.572900
11 4s 0.866410 0.000040 -0.000160 -0.001060 0.162520
ORB.ENERGY,a.u. -283.065870 -34.868570 -4.524400 -0.267660
NORM 0.999995 0.999997 1.000000 1.000006
< R > 0.056878 0.257287 0.782362 3.153899
< R2 > 0.004337 0.078041 0.705505 11.627994
< 1/R > 26.518530 5.740939 1.793481 0.404884
< 1/R**2 > 1414.630964 134.769110 19.496727 0.976972
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 11.159000 0.864580 -0.339490
2 2p 19.347700 0.086180 -0.025270
3 3p 8.625580 0.082730 -0.104000
4 3p 6.066380 -0.000140 0.520010
5 3p 3.930060 -0.000160 0.541340
6 3p 2.788150 0.000710 0.129720
ORB.ENERGY,a.u. -30.120400 -3.006330
NORM 0.999988 0.999998
< R > 0.225752 0.823513
< R2 > 0.062464 0.798855
< 1/R > 5.667185 1.659542
< 1/R**2 > 43.956206 6.016733
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.187990 0.388340
2 3d 13.174600 0.018950
3 3d 6.857250 0.237610
4 3d 2.611430 0.365860
5 3d 1.578290 0.155350
ORB.ENERGY,a.u. -0.675480
NORM 0.999991
< R > 1.016237
< R2 > 1.344122
< 1/R > 1.310173
< 1/R**2 > 2.343498

Total Energy= -1382.12400488 a.u.

Kinetic Energy= 1381.40012354 a.u.

Potential Energy= -2763.52412842 a.u.

Virial Ratio = -2.00052402

***** TESTING *****

1.0 - <1s 1s> = 0.4620E-05

1.0 - <2s 2s> = 0.3289E-05

1.0 - <3s 3s> = -0.2501E-06

1.0 - <4s 4s> = -0.6189E-05

1.0 - <2p 2p> = 0.1219E-04

1.0 - <3p 3p> = 0.1993E-05

1.0 - <3d 3d> = 0.8543E-05

<1s 2s> = 0.4448E-05

<1s 3s> = 0.1451E-04

<2s 3s> = 0.7614E-05

<1s 4s> = -0.1617E-05

<2s 4s> = 0.7071E-06

<3s 4s> = 0.3585E-05

<2p 3p> = 0.1168E-05

RETURN