RETURN

(3p 3 ) 4 S       Z=14       Si -

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
1 1s 14.567400 0.882330 -0.228850 0.055070
2 1s 23.511200 0.015110 -0.007020 0.002260
3 2s 5.296260 0.004050 0.899140 -0.243340
4 2s 13.044900 0.123060 -0.133460 0.036330
5 3s 1.997150 0.000190 -0.001590 0.659990
6 3s 1.130240 -0.000080 0.001220 0.463400
7 3s 4.341240 -0.000970 0.222160 -0.101020
ORB.ENERGY,a.u. -68.552900 -5.896680 -0.301540
NORM 1.000012 0.999984 0.999993
< R > 0.111434 0.563101 2.313424
< R2 > 0.016702 0.377538 6.328476
< 1/R > 13.581212 2.589844 0.579595
< 1/R**2 > 372.370250 27.688179 1.841726
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 6.143850 0.625700 -0.114720
2 2p 11.908200 0.030520 -0.005850
3 3p 2.055080 0.018920 0.183780
4 3p 0.685530 0.001170 0.395350
5 3p 4.493300 0.420080 -0.085620
6 3p 1.294040 -0.005630 0.557020
ORB.ENERGY,a.u. -3.997850 -0.061530
NORM 0.999993 0.999992
< R > 0.535235 3.231300
< R2 > 0.359369 12.974641
< 1/R > 2.456788 0.419243
< 1/R**2 > 8.522210 0.389770

Total Energy= -288.89070914 a.u.

Kinetic Energy= 288.89165391 a.u.

Potential Energy= -577.78236305 a.u.

Virial Ratio = -1.99999673

***** TESTING *****

1.0 - <1s 1s> = -0.1168E-04

1.0 - <2s 2s> = 0.1592E-04

1.0 - <3s 3s> = 0.7480E-05

1.0 - <2p 2p> = 0.6520E-05

1.0 - <3p 3p> = 0.7635E-05

<1s 2s> = -0.5875E-05

<1s 3s> = 0.5134E-06

<2s 3s> = -0.1494E-05

<2p 3p> = 0.4167E-05

RETURN