RETURN

(3d 8 4s 2 ) 3 F       Z=27       Co -

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 26.670900 -0.959820 -0.310080 -0.115700 -0.015300
2 1s 41.681300 -0.020710 0.002700 0.001440 0.000110
3 2s 22.261800 -0.025410 -0.184660 -0.073390 -0.010250
4 2s 12.017700 -0.003220 0.945100 0.378120 0.051710
5 3s 10.677900 0.002200 0.251110 0.266450 0.037220
6 3s 6.357200 -0.002890 0.003130 -0.371000 -0.035100
7 3s 5.270220 0.002540 0.007150 -0.532130 -0.115600
8 4s 4.331060 -0.000470 -0.001190 -0.329330 -0.022010
9 4s 2.021930 0.000060 0.000270 -0.009250 0.271270
10 4s 1.077730 -0.000020 -0.000110 0.002390 0.540700
11 4s 0.525940 0.000010 0.000030 -0.000670 0.413330
ORB.ENERGY,a.u. -282.673050 -34.452600 -4.119930 -0.019270
NORM 0.999997 1.000020 0.999976 0.999991
< R > 0.056877 0.257291 0.787088 4.910447
< R2 > 0.004337 0.078043 0.715213 31.027782
< 1/R > 26.518746 5.741142 1.783150 0.278740
< 1/R**2 > 1414.620134 134.770596 19.279938 0.415872
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 11.083700 -0.886130 -0.350200
2 2p 19.684800 -0.081590 -0.022080
3 3p 7.332560 -0.101240 -0.148160
4 3p 5.814580 0.044350 0.693100
5 3p 3.604080 -0.010940 0.452730
6 3p 2.740550 0.003210 0.103790
ORB.ENERGY,a.u. -29.708620 -2.617060
NORM 1.000016 1.000007
< R > 0.225746 0.830917
< R2 > 0.062461 0.815397
< 1/R > 5.667705 1.647169
< 1/R**2 > 43.967605 5.937920
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 2.320370 0.455800
2 3d 11.221900 0.031270
3 3d 7.135050 0.145430
4 3d 4.483560 0.435870
5 3d 1.160060 0.135550
ORB.ENERGY,a.u. -0.248400
NORM 0.999976
< R > 1.118126
< R2 > 1.706334
< 1/R > 1.236939
< 1/R**2 > 2.143964

Total Energy= -1382.12451550 a.u.

Kinetic Energy= 1381.33253416 a.u.

Potential Energy= -2763.45704967 a.u.

Virial Ratio = -2.00057335

***** TESTING *****

1.0 - <1s 1s> = 0.3476E-05

1.0 - <2s 2s> = -0.1989E-04

1.0 - <3s 3s> = 0.2409E-04

1.0 - <4s 4s> = 0.9073E-05

1.0 - <2p 2p> = -0.1567E-04

1.0 - <3p 3p> = -0.7266E-05

1.0 - <3d 3d> = 0.2441E-04

<1s 2s> = -0.6653E-05

<1s 3s> = 0.1456E-05

<2s 3s> = 0.1233E-05

<1s 4s> = 0.4124E-05

<2s 4s> = -0.6710E-05

<3s 4s> = 0.8399E-05

<2p 3p> = -0.6871E-05

RETURN