RETURN

(3p 4 ) 3 P       Z=16       S 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 15.337600 0.910130 -0.253400 -0.075800
2 1s 22.220000 0.072230 -0.018870 -0.004150
3 2s 6.748420 0.007330 0.783100 0.242940
4 2s 14.209300 0.022220 -0.124930 -0.037020
5 3s 2.616330 0.000560 0.008480 -0.646670
6 3s 1.643780 -0.000260 -0.001590 -0.478140
7 3s 5.751040 -0.002440 0.362210 0.183170
ORB.ENERGY,a.u. -92.004240 -9.004120 -0.879370
NORM 1.000004 1.000013 0.999994
< R > 0.097151 0.475775 1.720770
< R2 > 0.012686 0.268524 3.443215
< 1/R > 15.566506 3.073263 0.786061
< 1/R**2 > 488.809200 38.906354 3.533466
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 7.175500 0.645120 -0.166980
2 2p 13.370000 0.033280 -0.008010
3 3p 2.328980 0.011080 0.554480
4 3p 1.319830 -0.001830 0.548850
5 3p 5.446950 0.391590 -0.110070
ORB.ENERGY,a.u. -6.682330 -0.437250
NORM 1.000011 1.000012
< R > 0.441034 2.059824
< R2 > 0.242069 5.055114
< 1/R > 2.954502 0.650705
< 1/R**2 > 12.202458 0.941938

Total Energy= -397.50609327 a.u.

Kinetic Energy= 397.50885798 a.u.

Potential Energy= -795.01495125 a.u.

Virial Ratio = -1.99999304

***** TESTING *****

1.0 - <1s 1s> = -0.3906E-05

1.0 - <2s 2s> = -0.1321E-04

1.0 - <3s 3s> = 0.6422E-05

1.0 - <2p 2p> = -0.1115E-04

1.0 - <3p 3p> = -0.1186E-04

<1s 2s> = 0.4240E-05

<1s 3s> = 0.1573E-05

<2s 3s> = 0.7117E-05

<2p 3p> = 0.3750E-05

RETURN