RETURN

(3p 3 ) 4 S       Z=16       S +

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 16.611100 0.878540 -0.233090 0.067640
2 1s 24.515500 0.022620 -0.011750 0.005010
3 2s 6.022890 0.004110 0.975850 -0.327900
4 2s 15.006600 0.118290 -0.140800 0.048160
5 3s 2.727480 0.000370 0.000850 0.603120
6 3s 1.820720 -0.000150 0.000510 0.536650
7 3s 5.043200 -0.001370 0.138940 -0.128600
ORB.ENERGY,a.u. -92.434110 -9.427670 -1.240060
NORM 0.999990 0.999991 1.000002
< R > 0.097147 0.475528 1.659331
< R2 > 0.012686 0.268215 3.174484
< 1/R > 15.566638 3.074606 0.813355
< 1/R**2 > 488.784274 38.938329 3.795143
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 6.879210 0.683870 -0.193980
2 2p 12.941400 0.043320 -0.011340
3 3p 2.332280 0.006270 0.572420
4 3p 1.536070 -0.000940 0.507860
5 3p 5.263860 0.341620 -0.105380
ORB.ENERGY,a.u. -7.103930 -0.861690
NORM 1.000003 1.000004
< R > 0.440823 1.879829
< R2 > 0.241777 4.124528
< 1/R > 2.955391 0.704930
< 1/R**2 > 12.209516 1.093380

Total Energy= -397.17110396 a.u.

Kinetic Energy= 397.16982034 a.u.

Potential Energy= -794.34092430 a.u.

Virial Ratio = -2.00000323

***** TESTING *****

1.0 - <1s 1s> = 0.9808E-05

1.0 - <2s 2s> = 0.9401E-05

1.0 - <3s 3s> = -0.2403E-05

1.0 - <2p 2p> = -0.2824E-05

1.0 - <3p 3p> = -0.4049E-05

<1s 2s> = -0.8603E-05

<1s 3s> = -0.4046E-06

<2s 3s> = -0.5727E-05

<2p 3p> = 0.1499E-05

RETURN