RETURN

(3d 8 4s 2 ) 3 F       Z=28       Ni 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 27.708100 -0.961090 -0.312490 -0.117620 -0.024130
2 1s 43.608200 -0.018790 0.003530 0.001620 0.000210
3 2s 23.223900 -0.026050 -0.178530 -0.072490 -0.015680
4 2s 11.939400 -0.003620 1.037790 0.422040 0.089460
5 3s 10.968300 0.003240 0.125330 0.234600 0.051120
6 3s 7.208340 -0.003800 0.043180 -0.190940 -0.020070
7 3s 5.865110 0.002930 -0.019530 -0.673090 -0.200080
8 4s 4.720900 -0.000530 0.003830 -0.379260 -0.061580
9 4s 2.270220 0.000090 -0.000500 -0.014700 0.373880
10 4s 1.347160 -0.000060 0.000310 0.005970 0.600230
11 4s 0.864800 0.000020 -0.000120 -0.002100 0.150440
ORB.ENERGY,a.u. -305.618820 -37.917930 -4.887830 -0.276240
NORM 1.000007 1.000011 0.999987 1.000008
< R > 0.054807 0.247022 0.748898 3.059539
< R2 > 0.004026 0.071924 0.646660 10.965488
< 1/R > 27.516624 5.983128 1.876356 0.417832
< 1/R**2 > 1522.808286 146.299867 21.370943 1.038984
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 11.578000 0.836390 -0.328140
2 2p 19.268700 0.105520 -0.033270
3 3p 10.313200 0.069520 -0.079930
4 3p 6.670540 0.029320 0.346940
5 3p 4.584630 -0.009370 0.585590
6 3p 3.091950 0.002810 0.229290
ORB.ENERGY,a.u. -32.941820 -3.277640
NORM 0.999998 0.999998
< R > 0.216263 0.785532
< R2 > 0.057298 0.727340
< 1/R > 5.912287 1.741775
< 1/R**2 > 47.796405 6.624649
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.398540 0.355540
2 3d 12.883300 0.025570
3 3d 6.979980 0.254120
4 3d 2.796840 0.364060
5 3d 1.679220 0.168850
ORB.ENERGY,a.u. -0.706930
NORM 0.999991
< R > 0.964663
< R2 > 1.214988
< 1/R > 1.383466
< 1/R**2 > 2.615078

Total Energy= -1507.74609900 a.u.

Kinetic Energy= 1506.87072437 a.u.

Potential Energy= -3014.61682337 a.u.

Virial Ratio = -2.00058092

***** TESTING *****

1.0 - <1s 1s> = -0.6952E-05

1.0 - <2s 2s> = -0.1082E-04

1.0 - <3s 3s> = 0.1289E-04

1.0 - <4s 4s> = -0.8025E-05

1.0 - <2p 2p> = 0.1657E-05

1.0 - <3p 3p> = 0.1751E-05

1.0 - <3d 3d> = 0.8533E-05

<1s 2s> = 0.1202E-04

<1s 3s> = -0.2170E-05

<2s 3s> = -0.5880E-05

<1s 4s> = -0.1333E-05

<2s 4s> = -0.1897E-05

<3s 4s> = 0.4848E-05

<2p 3p> = 0.1226E-04

RETURN