RETURN

(4s 2 ) 1 S       Z=20       Ca 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 17.667000 1.176575 -0.341543 -0.117803 0.028125
2 2s 24.529500 -0.119414 -0.019904 -0.010168 0.002534
3 2s 7.252500 0.000730 1.150570 0.468206 -0.113880
4 3s 21.349300 -0.086509 -0.033142 -0.016715 0.004109
5 3s 3.618500 0.000185 -0.000762 -0.640251 0.179379
6 3s 2.612600 -0.000097 0.001467 -0.441778 0.115506
7 4s 8.780800 0.000145 -0.068959 0.043103 -0.014022
8 4s 6.011300 -0.000317 0.016219 -0.064309 0.020813
9 4s 1.577000 0.000021 -0.000184 -0.001947 -0.331747
10 4s 1.056600 -0.000015 0.000124 0.000314 -0.522462
11 4s 0.758400 0.000005 -0.000044 -0.000058 -0.257798
ORB.ENERGY,a.u. -149.363724 -16.822743 -2.245375 -0.195529
NORM 1.000000 1.000002 1.000000 1.000000
< R > 0.077301 0.363505 1.159423 4.218468
< R2 > 0.008023 0.156172 1.546004 20.453172
< 1/R > 19.541931 4.040860 1.188773 0.299738
< 1/R**2 > 769.407255 67.045562 8.399638 0.535034
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 28.890900 0.001400 -0.000342
2 2p 11.931900 0.348898 -0.076856
3 2p 6.096700 0.406540 -0.433592
4 2p 2.560500 0.003420 0.877080
5 3p 9.427200 0.300142 -0.015449
6 3p 2.178200 -0.000861 0.312083
7 3p 1.329500 0.000083 0.020164
ORB.ENERGY,a.u. -13.629270 -1.340706
NORM 1.000000 0.999999
< R > 0.326869 1.274547
< R2 > 0.131725 1.908056
< 1/R > 3.944085 1.058811
< 1/R**2 > 21.491286 2.462371

Total Energy= -676.96539556 a.u.

Kinetic Energy= 676.75794068 a.u.

Potential Energy= -1353.72333623 a.u.

Virial Ratio = -2.00030654

***** TESTING *****

1.0 - <1s 1s> = 0.9825E-07

1.0 - <2s 2s> = -0.1609E-05

1.0 - <3s 3s> = 0.3982E-06

1.0 - <4s 4s> = 0.1517E-06

1.0 - <2p 2p> = 0.1306E-07

1.0 - <3p 3p> = 0.1490E-05

<1s 2s> = 0.2904E-06

<1s 3s> = -0.5341E-06

<2s 3s> = -0.3249E-06

<1s 4s> = 0.9188E-06

<2s 4s> = 0.9922E-06

<3s 4s> = -0.7075E-06

<2p 3p> = 0.3711E-06

RETURN