RETURN

(3p 2 ) 3 P       Z=14       Si 0

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 14.554200 0.880290 -0.228010 -0.058090
2 1s 23.417900 0.016830 -0.007650 -0.002110
3 2s 5.290580 0.005030 0.896570 0.250970
4 2s 13.114400 0.122870 -0.132170 -0.036520
5 3s 2.090300 0.000450 0.000080 -0.578720
6 3s 1.302910 -0.000200 0.000550 -0.533700
7 3s 4.372850 -0.001600 0.221970 0.113150
ORB.ENERGY,a.u. -68.812210 -6.156370 -0.539770
NORM 0.999990 1.000003 1.000000
< R > 0.111429 0.562945 2.206671
< R2 > 0.016700 0.377266 5.671861
< 1/R > 13.581068 2.590451 0.603249
< 1/R**2 > 372.381460 27.699265 1.998289
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 5.948700 0.646790 -0.139900
2 2p 11.244700 0.041230 -0.008610
3 3p 1.738370 0.011070 0.500900
4 3p 1.019840 -0.002750 0.581880
5 3p 4.375880 0.391340 -0.087440
ORB.ENERGY,a.u. -4.255880 -0.297060
NORM 0.999986 1.000009
< R > 0.535377 2.751494
< R2 > 0.359628 8.969462
< 1/R > 2.456367 0.478042
< 1/R**2 > 8.519655 0.501192

Total Energy= -288.85253463 a.u.

Kinetic Energy= 288.85485993 a.u.

Potential Energy= -577.70739457 a.u.

Virial Ratio = -1.99999195

***** TESTING *****

1.0 - <1s 1s> = 0.9751E-05

1.0 - <2s 2s> = -0.3262E-05

1.0 - <3s 3s> = 0.3864E-06

1.0 - <2p 2p> = 0.1447E-04

1.0 - <3p 3p> = -0.8768E-05

<1s 2s> = -0.1439E-04

<1s 3s> = -0.3178E-05

<2s 3s> = 0.2560E-05

<2p 3p> = 0.4699E-05

RETURN