RETURN

(3d 10 4s 1 ) 2 S       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 27.781000 -0.952820 -0.314210 -0.117750 -0.007470
2 1s 40.986700 -0.023010 0.005460 0.002630 -0.000700
3 2s 22.666700 -0.035100 -0.205030 -0.082360 -0.009650
4 2s 12.650000 0.004770 0.966120 0.390290 0.037080
5 3s 10.715700 -0.004830 0.275960 0.313210 0.006930
6 3s 6.772200 0.007990 -0.071100 -0.584610 0.065990
7 3s 5.518820 -0.007140 0.067560 -0.266520 -0.178640
8 4s 4.802340 0.001770 -0.015170 -0.424870 0.045700
9 4s 2.326000 -0.000400 0.003520 -0.041540 -0.117640
10 4s 1.895720 0.000250 -0.002180 0.019730 0.352480
11 4s 0.657720 -0.000010 0.000110 -0.000850 0.888600
ORB.ENERGY,a.u. -305.053900 -37.317160 -4.295360 -0.014710
NORM 0.999994 0.999996 0.999985 0.999996
< R > 0.054806 0.247000 0.755622 6.102280
< R2 > 0.004026 0.071914 0.660094 43.707553
< 1/R > 27.516388 5.983663 1.860931 0.207180
< 1/R**2 > 1522.677792 146.341314 21.034222 0.171048
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 11.004100 0.950730 -0.355810
2 2p 19.193900 0.106270 -0.036570
3 3p 12.126200 -0.062980 -0.014680
4 3p 6.698280 0.042890 0.196940
5 3p 5.116850 -0.016700 0.576600
6 3p 3.212970 0.003120 0.366240
ORB.ENERGY,a.u. -32.347970 -2.709720
NORM 1.000001 1.000001
< R > 0.216231 0.796100
< R2 > 0.057283 0.750161
< 1/R > 5.913219 1.722794
< 1/R**2 > 47.809994 6.500175
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 2.530640 0.416380
2 3d 12.704000 0.024700
3 3d 6.993050 0.216070
4 3d 4.474000 0.340940
5 3d 1.162160 0.247910
ORB.ENERGY,a.u. -0.082370
NORM 1.000009
< R > 1.180276
< R2 > 2.038719
< 1/R > 1.237922
< 1/R**2 > 2.214729

Total Energy= -1507.63956423 a.u.

Kinetic Energy= 1506.67046668 a.u.

Potential Energy= -3014.31003092 a.u.

Virial Ratio = -2.00064320

***** TESTING *****

1.0 - <1s 1s> = 0.6051E-05

1.0 - <2s 2s> = 0.4221E-05

1.0 - <3s 3s> = 0.1483E-04

1.0 - <4s 4s> = 0.3599E-05

1.0 - <2p 2p> = -0.5212E-06

1.0 - <3p 3p> = -0.6888E-06

1.0 - <3d 3d> = -0.9062E-05

<1s 2s> = -0.5539E-05

<1s 3s> = 0.6186E-05

<2s 3s> = -0.2495E-05

<1s 4s> = 0.9876E-06

<2s 4s> = 0.6664E-05

<3s 4s> = -0.6408E-05

<2p 3p> = 0.9652E-05

RETURN