RETURN

(3d 2 4s 2 ) 3 F       Z=23       V +

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 36.535700 -0.019470 -0.001080 0.000790 -0.000710
2 1s 22.832700 -0.950770 -0.292600 0.106480 -0.029820
3 2s 19.809000 -0.037070 -0.155600 0.064580 -0.020550
4 2s 9.314850 -0.005100 1.043420 -0.425840 0.128590
5 3s 7.994640 0.004800 0.112270 -0.249350 0.066870
6 3s 5.198180 -0.007400 -0.013770 0.666360 -0.111410
7 3s 3.954450 0.007810 0.021580 0.252280 -0.291220
8 4s 3.824150 -0.003020 -0.008080 0.361420 0.017500
9 4s 1.732570 0.000220 0.000690 0.008240 0.735900
10 4s 1.129270 -0.000140 -0.000440 -0.003580 0.351460
11 4s 0.689170 0.000040 0.000130 0.000910 -0.017030
ORB.ENERGY,a.u. -202.037190 -24.442610 -3.705940 -0.533270
NORM 0.999998 1.000001 1.000005 0.999992
< R > 0.067002 0.308718 0.943461 3.000427
< R2 > 0.006024 0.112470 1.021933 10.210245
< 1/R > 22.529347 4.770916 1.475644 0.425489
< 1/R**2 > 1021.880356 93.272555 13.098450 1.186751
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 17.063100 0.059990 -0.021240
2 2p 10.680400 0.661640 -0.236950
3 3p 9.018470 0.321780 -0.162040
4 3p 4.789250 0.020040 0.453330
5 3p 3.152620 -0.005950 0.637580
6 3p 1.935490 0.001330 0.039980
ORB.ENERGY,a.u. -20.585100 -2.520480
NORM 0.999990 1.000005
< R > 0.274004 1.005557
< R2 > 0.092239 1.183641
< 1/R > 4.684653 1.348926
< 1/R**2 > 30.160142 3.973109
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 9.723250 0.032390
2 3d 4.968210 0.287600
3 3d 3.040420 0.417310
4 3d 2.016870 0.343260
5 3d 1.367590 0.045440
ORB.ENERGY,a.u. -1.012390
NORM 1.000010
< R > 1.192792
< R2 > 1.771707
< 1/R > 1.075798
< 1/R**2 > 1.540576

Total Energy= -942.80220674 a.u.

Kinetic Energy= 942.48823081 a.u.

Potential Energy= -1885.29043755 a.u.

Virial Ratio = -2.00033314

***** TESTING *****

1.0 - <1s 1s> = 0.1664E-05

1.0 - <2s 2s> = -0.1451E-05

1.0 - <3s 3s> = -0.5220E-05

1.0 - <4s 4s> = 0.8484E-05

1.0 - <2p 2p> = 0.1001E-04

1.0 - <3p 3p> = -0.4800E-05

1.0 - <3d 3d> = -0.9938E-05

<1s 2s> = -0.7341E-07

<1s 3s> = 0.9686E-05

<2s 3s> = 0.1006E-04

<1s 4s> = 0.1246E-05

<2s 4s> = -0.1011E-04

<3s 4s> = -0.4528E-05

<2p 3p> = 0.7626E-05

RETURN