RETURN

(3d 1 4s 2 ) 2 D       Z=21       Sc 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 21.723700 0.929286 -0.272325 -0.095941 0.022762
2 2s 18.596400 0.076816 -0.165926 -0.066543 0.016069
3 2s 8.533100 0.001804 1.008339 0.413734 -0.100051
4 3s 26.663500 0.010320 -0.001551 -0.001264 0.000291
5 3s 6.362900 0.000323 0.085949 0.116177 -0.031040
6 3s 4.408700 -0.000281 -0.006473 -0.567549 0.162661
7 3s 2.983600 0.000073 0.002830 -0.638451 0.169417
8 4s 10.055800 -0.000626 0.066049 0.079945 -0.022175
9 4s 1.733900 -0.000024 -0.000346 -0.008505 -0.303304
10 4s 1.154800 0.000018 0.000234 0.002704 -0.526693
11 4s 0.807400 -0.000007 -0.000082 -0.000727 -0.286745
ORB.ENERGY,a.u. -165.899895 -19.080617 -2.567322 -0.210108
NORM 1.000000 1.000000 0.999999 0.999999
< R > 0.073535 0.343178 1.079390 3.959710
< R2 > 0.007259 0.139112 1.339905 18.070491
< 1/R > 20.537537 4.284362 1.281936 0.320316
< 1/R**2 > 849.569976 75.317032 9.816060 0.617010
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 31.209100 0.001156 -0.000287
2 2p 12.689600 0.341553 -0.074761
3 2p 6.546900 0.415271 -0.457411
4 2p 2.794500 0.003830 0.888499
5 3p 10.077800 0.296715 -0.013956
6 3p 2.366100 -0.000849 0.311816
7 3p 1.454000 0.000109 0.021060
ORB.ENERGY,a.u. -15.668246 -1.574546
NORM 0.999998 1.000000
< R > 0.307066 1.174392
< R2 > 0.116091 1.619876
< 1/R > 4.191499 1.152126
< 1/R**2 > 24.224815 2.911809
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 9.854900 0.015123
2 3d 4.849800 0.159653
3 3d 2.920000 0.359860
4 3d 1.738900 0.434880
5 3d 1.059400 0.199419
ORB.ENERGY,a.u. -0.343712
NORM 1.000000
< R > 1.675431
< R2 > 3.634183
< 1/R > 0.798980
< 1/R**2 > 0.886339

Total Energy= -759.97019459 a.u.

Kinetic Energy= 759.73507904 a.u.

Potential Energy= -1519.70527362 a.u.

Virial Ratio = -2.00030947

***** TESTING *****

1.0 - <1s 1s> = -0.4517E-06

1.0 - <2s 2s> = 0.2774E-06

1.0 - <3s 3s> = 0.5156E-06

1.0 - <4s 4s> = 0.1302E-05

1.0 - <2p 2p> = 0.1793E-05

1.0 - <3p 3p> = -0.4455E-06

1.0 - <3d 3d> = -0.4537E-06

<1s 2s> = 0.3358E-07

<1s 3s> = -0.5731E-06

<2s 3s> = -0.1256E-05

<1s 4s> = 0.2508E-06

<2s 4s> = 0.5253E-06

<3s 4s> = 0.1131E-05

<2p 3p> = -0.7048E-06

RETURN