RETURN

(3d 7 4s 2 ) 4 F       Z=28       Ni +

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 41.523100 -0.028220 0.004590 0.000930 -0.000670
2 1s 27.481000 -0.958160 -0.317850 -0.118580 -0.029290
3 2s 22.967600 -0.017460 -0.177770 -0.078340 -0.023920
4 2s 11.870300 -0.005540 1.063340 0.451590 0.126710
5 3s 10.330900 0.005430 0.118140 0.253050 0.051150
6 3s 6.861160 -0.007720 0.012870 -0.452770 -0.003700
7 3s 5.590770 0.006210 -0.003400 -0.468950 -0.319770
8 4s 4.739830 -0.001260 0.001300 -0.362500 -0.010200
9 4s 2.128920 0.000170 -0.000100 -0.008060 0.656840
10 4s 1.345490 -0.000110 0.000070 0.003580 0.428170
11 4s 0.831700 0.000040 -0.000020 -0.001030 -0.013200
ORB.ENERGY,a.u. -306.236600 -38.564270 -5.495970 -0.632850
NORM 1.000005 0.999992 1.000011 1.000003
< R > 0.054808 0.247008 0.743018 2.542786
< R2 > 0.004027 0.071914 0.635383 7.387287
< 1/R > 27.515899 5.983142 1.891085 0.501510
< 1/R**2 > 1522.753323 146.304474 21.708042 1.622050
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 18.373000 0.144720 -0.048080
2 2p 11.646900 0.741040 -0.294460
3 3p 11.612100 0.125290 -0.078820
4 3p 6.139830 0.052760 0.428500
5 3p 4.723170 -0.032700 0.351970
6 3p 3.461750 0.008310 0.350270
ORB.ENERGY,a.u. -33.583190 -3.866900
NORM 0.999983 1.000015
< R > 0.216256 0.776181
< R2 > 0.057291 0.707628
< 1/R > 5.911965 1.759893
< 1/R**2 > 47.787611 6.747303
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.641200 0.027920
2 3d 7.135580 0.235080
3 3d 4.523870 0.414330
4 3d 2.729920 0.395620
5 3d 1.733620 0.068000
ORB.ENERGY,a.u. -1.335510
NORM 1.000019
< R > 0.895636
< R2 > 1.016298
< 1/R > 1.451867
< 1/R**2 > 2.823687

Total Energy= -1507.22750474 a.u.

Kinetic Energy= 1506.41434888 a.u.

Potential Energy= -3013.64185362 a.u.

Virial Ratio = -2.00053980

***** TESTING *****

1.0 - <1s 1s> = -0.5024E-05

1.0 - <2s 2s> = 0.8426E-05

1.0 - <3s 3s> = -0.1126E-04

1.0 - <4s 4s> = -0.3108E-05

1.0 - <2p 2p> = 0.1742E-04

1.0 - <3p 3p> = -0.1468E-04

1.0 - <3d 3d> = -0.1895E-04

<1s 2s> = 0.5080E-05

<1s 3s> = 0.4860E-05

<2s 3s> = -0.2241E-05

<1s 4s> = 0.2772E-05

<2s 4s> = -0.4097E-05

<3s 4s> = 0.7546E-05

<2p 3p> = -0.2427E-05

RETURN