RETURN

(3d 6 4s 2 ) 5 D       Z=26       Fe 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 25.730900 0.959960 -0.306060 -0.113180 -0.023810
2 1s 41.384100 0.018130 0.001900 0.000610 -0.000070
3 2s 21.899000 0.027370 -0.165650 -0.068280 -0.015610
4 2s 10.618800 0.006050 1.093540 0.445920 0.098610
5 3s 9.556260 -0.007730 0.036900 0.252390 0.052010
6 3s 7.458840 0.006210 0.041450 -0.213560 -0.031470
7 3s 5.046930 -0.002490 -0.005400 -0.819030 -0.232770
8 4s 4.028560 0.000720 0.002420 -0.263460 -0.026450
9 4s 2.007600 -0.000190 -0.000530 -0.004220 0.421970
10 4s 1.232710 0.000140 0.000390 0.001220 0.538160
11 4s 0.853750 -0.000060 -0.000160 -0.000370 0.151720
ORB.ENERGY,a.u. -261.373610 -31.935840 -4.169430 -0.258150
NORM 1.000002 1.000001 0.999996 1.000000
< R > 0.059112 0.268459 0.819240 3.258832
< R2 > 0.004685 0.084983 0.773348 12.385951
< 1/R > 25.521183 5.498580 1.709899 0.391361
< 1/R**2 > 1310.463696 123.680135 17.696283 0.913785
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 10.265600 0.870940 -0.345830
2 2p 17.609000 0.120080 -0.035180
3 3p 6.911650 0.045000 -0.297190
4 3p 6.056270 -0.003150 0.707880
5 3p 3.769840 -0.004000 0.571470
6 3p 2.621850 0.001900 0.125160
ORB.ENERGY,a.u. -27.414000 -2.742170
NORM 0.999991 1.000021
< R > 0.236133 0.865870
< R2 > 0.068376 0.882809
< 1/R > 5.421920 1.576614
< 1/R**2 > 40.267186 5.432621
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 3.902920 0.394520
2 3d 12.232400 0.021920
3 3d 6.371250 0.242070
4 3d 2.406080 0.370200
5 3d 1.486530 0.133650
ORB.ENERGY,a.u. -0.646890
NORM 1.000002
< R > 1.072703
< R2 > 1.489794
< 1/R > 1.236920
< 1/R**2 > 2.085933

Total Energy= -1263.02775858 a.u.

Kinetic Energy= 1262.42844226 a.u.

Potential Energy= -2525.45620083 a.u.

Virial Ratio = -2.00047473

***** TESTING *****

1.0 - <1s 1s> = -0.1878E-05

1.0 - <2s 2s> = -0.1223E-05

1.0 - <3s 3s> = 0.4221E-05

1.0 - <4s 4s> = -0.3599E-06

1.0 - <2p 2p> = 0.8625E-05

1.0 - <3p 3p> = -0.2092E-04

1.0 - <3d 3d> = -0.2300E-05

<1s 2s> = -0.5455E-05

<1s 3s> = 0.2609E-05

<2s 3s> = 0.4335E-05

<1s 4s> = 0.4467E-05

<2s 4s> = 0.1375E-04

<3s 4s> = -0.8468E-05

<2p 3p> = -0.3686E-05

RETURN