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 2.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)

Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)

www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml

j S nl j (α j ,r) C j
nl j α j 1s - electron 2s - electron 3s - electron 4s - electron
1 1s 28.726600 0.945523 0.289565 -0.108484 0.022468
2 2s 24.523700 0.059970 0.187069 -0.083030 0.017547
3 2s 11.700900 0.000155 -1.073281 0.486257 -0.102978
4 3s 35.260600 0.008101 0.000139 -0.000950 0.000219
5 3s 8.319000 -0.000099 -0.063716 0.003334 -0.004844
6 3s 5.893100 -0.000046 0.009081 -0.685620 0.182371
7 3s 4.042000 0.000008 -0.003291 -0.475026 0.094382
8 4s 14.132300 0.000226 -0.043470 0.106095 -0.024948
9 4s 2.433200 -0.000005 0.000399 -0.004158 -0.283769
10 4s 1.522500 0.000003 -0.000214 0.000568 -0.538297
11 4s 0.991200 -0.000001 0.000071 -0.000119 -0.308953
ORB.ENERGY,a.u. -305.619027 -37.917819 -4.887827 -0.276245
NORM 0.999999 0.999999 0.999999 0.999999
< R > 0.054807 0.247018 0.748942 3.059107
< R2 > 0.004027 0.071922 0.646731 10.956612
< 1/R > 27.516274 5.983083 1.876336 0.417809
< 1/R**2 > 1522.755304 146.324861 21.376831 1.038539
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 46.751400 -0.000470 -0.000119
2 2p 17.767500 -0.319845 -0.067683
3 2p 9.572600 -0.438165 -0.527884
4 2p 4.591400 -0.006828 0.810679
5 3p 14.511600 -0.285978 -0.020283
6 3p 3.753500 0.000547 0.421372
7 3p 2.465800 -0.000255 0.049664
ORB.ENERGY,a.u. -32.941726 -3.277669
NORM 1.000002 1.000000
< R > 0.216263 0.785486
< R2 > 0.057298 0.727199
< 1/R > 5.912342 1.741835
< 1/R**2 > 47.802968 6.626044
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 13.900800 0.017517
2 3d 7.362800 0.225100
3 3d 4.460200 0.419212
4 3d 2.636500 0.376659
5 3d 1.587500 0.130041
ORB.ENERGY,a.u. -0.706924
NORM 0.999999
< R > 0.964701
< R2 > 1.215299
< 1/R > 1.383486
< 1/R**2 > 2.615213

Total Energy= -1507.74171410 a.u.

Kinetic Energy= 1506.87075445 a.u.

Potential Energy= -3014.61246855 a.u.

Virial Ratio = -2.00057799

***** TESTING *****

1.0 - <1s 1s> = 0.1010E-05

1.0 - <2s 2s> = 0.1343E-05

1.0 - <3s 3s> = 0.7576E-06

1.0 - <4s 4s> = 0.6905E-06

1.0 - <2p 2p> = -0.2013E-05

1.0 - <3p 3p> = -0.4857E-06

1.0 - <3d 3d> = 0.1052E-05

<1s 2s> = -0.6631E-06

<1s 3s> = -0.6206E-06

<2s 3s> = -0.1091E-05

<1s 4s> = 0.4407E-06

<2s 4s> = -0.8833E-06

<3s 4s> = 0.3871E-06

<2p 3p> = -0.3693E-06

RETURN