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 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 26.710300 0.942524 -0.285853 0.105891 0.022650
2 2s 22.739400 0.063210 -0.189028 0.081539 0.017743
3 2s 11.157900 0.000162 1.008545 -0.442968 -0.096526
4 3s 32.859200 0.008635 -0.000649 0.000883 0.000194
5 3s 8.226500 -0.000114 0.093973 -0.101287 -0.028327
6 3s 5.701100 -0.000058 -0.007693 0.635102 0.171358
7 3s 3.839300 0.000005 0.003112 0.577033 0.129599
8 4s 13.203600 0.000297 0.087617 -0.103885 -0.024523
9 4s 2.267600 -0.000005 -0.000360 0.007684 -0.275750
10 4s 1.437800 0.000003 0.000209 -0.001785 -0.539740
11 4s 0.946200 -0.000001 -0.000070 0.000454 -0.312861
ORB.ENERGY,a.u. -261.373415 -31.935515 -4.169434 -0.258178
NORM 1.000000 1.000001 1.000000 0.999999
< R > 0.059112 0.268461 0.819236 3.258485
< R2 > 0.004685 0.084984 0.773333 12.381152
< 1/R > 25.521211 5.498555 1.709909 0.391395
< 1/R**2 > 1310.420779 123.698738 17.698859 0.914084
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 42.292400 0.000583 0.000148
2 2p 16.335100 0.323715 0.068651
3 2p 8.720100 0.434152 0.516640
4 2p 4.097800 0.006165 -0.821240
5 3p 13.251400 0.288160 0.017006
6 3p 3.369000 -0.000634 -0.407245
7 3p 2.191900 0.000215 -0.041825
ORB.ENERGY,a.u. -27.413707 -2.742193
NORM 1.000000 1.000000
< R > 0.236132 0.865858
< R2 > 0.068377 0.882855
< 1/R > 5.422094 1.576545
< 1/R**2 > 40.273557 5.433673
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.745800 0.017645
2 3d 6.628100 0.216184
3 3d 4.017700 0.414852
4 3d 2.405700 0.383883
5 3d 1.477400 0.129854
ORB.ENERGY,a.u. -0.646883
NORM 0.999999
< R > 1.072732
< R2 > 1.489968
< 1/R > 1.236915
< 1/R**2 > 2.085959

Total Energy= -1263.02858509 a.u.

Kinetic Energy= 1262.44434235 a.u.

Potential Energy= -2525.47292744 a.u.

Virial Ratio = -2.00046279

***** TESTING *****

1.0 - <1s 1s> = -0.4917E-06

1.0 - <2s 2s> = -0.1031E-05

1.0 - <3s 3s> = 0.2253E-06

1.0 - <4s 4s> = 0.6439E-06

1.0 - <2p 2p> = 0.1084E-06

1.0 - <3p 3p> = 0.3306E-06

1.0 - <3d 3d> = 0.8968E-06

<1s 2s> = 0.4700E-06

<1s 3s> = -0.2337E-07

<2s 3s> = 0.9303E-07

<1s 4s> = 0.4860E-06

<2s 4s> = -0.2408E-06

<3s 4s> = 0.1533E-06

<2p 3p> = 0.4280E-06

RETURN