RETURN

(3d 7 4s 2 ) 4 F       Z=27       Co 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 27.720000 0.943995 -0.287759 0.107248 0.022574
2 2s 23.647000 0.061559 -0.187848 0.082163 0.017611
3 2s 11.449100 0.000242 1.037770 -0.462596 -0.099332
4 3s 34.034000 0.008379 -0.000495 0.000918 0.000208
5 3s 8.323500 -0.000061 0.080271 -0.069603 -0.021162
6 3s 5.866800 -0.000079 -0.008894 0.656282 0.176287
7 3s 3.971200 0.000014 0.003249 0.544100 0.116449
8 4s 13.714700 0.000194 0.068031 -0.104310 -0.024406
9 4s 2.351000 -0.000007 -0.000376 0.006522 -0.281087
10 4s 1.478900 0.000004 0.000212 -0.001372 -0.539890
11 4s 0.968200 -0.000002 -0.000072 0.000344 -0.308876
ORB.ENERGY,a.u. -283.065494 -34.868323 -4.524279 -0.267415
NORM 1.000001 1.000001 1.000001 0.999999
< R > 0.056878 0.257290 0.782378 3.153569
< R2 > 0.004337 0.078042 0.705538 11.620647
< 1/R > 26.518677 5.740897 1.793468 0.404875
< 1/R**2 > 1414.588895 134.779067 19.502598 0.976930
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 44.255000 -0.000537 -0.000138
2 2p 17.024100 -0.324287 -0.068746
3 2p 9.132300 -0.431492 -0.524198
4 2p 4.389200 -0.006429 0.802168
5 3p 13.856200 -0.289377 -0.018893
6 3p 3.595200 0.000501 0.427837
7 3p 2.360600 -0.000226 0.050135
ORB.ENERGY,a.u. -30.120165 -3.006235
NORM 1.000000 1.000000
< R > 0.225755 0.823547
< R2 > 0.062466 0.799031
< 1/R > 5.667324 1.659534
< 1/R**2 > 43.959047 6.017529
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 13.384800 0.017145
2 3d 7.042000 0.215033
3 3d 4.289100 0.412560
4 3d 2.551100 0.385376
5 3d 1.543500 0.135684
ORB.ENERGY,a.u. -0.675411
NORM 1.000000
< R > 1.016039
< R2 > 1.342866
< 1/R > 1.310210
< 1/R**2 > 2.343520

Total Energy= -1382.13005357 a.u.

Kinetic Energy= 1381.41542113 a.u.

Potential Energy= -2763.54547470 a.u.

Virial Ratio = -2.00051732

***** TESTING *****

1.0 - <1s 1s> = -0.9753E-06

1.0 - <2s 2s> = -0.6210E-06

1.0 - <3s 3s> = -0.1069E-05

1.0 - <4s 4s> = 0.8040E-06

1.0 - <2p 2p> = 0.2738E-06

1.0 - <3p 3p> = -0.4190E-06

1.0 - <3d 3d> = -0.3416E-06

<1s 2s> = -0.1067E-05

<1s 3s> = -0.3970E-06

<2s 3s> = 0.1274E-05

<1s 4s> = 0.3799E-06

<2s 4s> = 0.5603E-06

<3s 4s> = 0.1849E-06

<2p 3p> = 0.2122E-06

RETURN