RETURN

(3p 6 ) 1 S       Z=18       Ar 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 18.156600 0.928870 -0.269500 0.081270
2 1s 30.065900 0.015690 -0.001700 0.001980
3 2s 6.772480 0.003260 1.057410 -0.379060
4 2s 16.040500 0.068320 -0.133610 0.050870
5 3s 3.619840 0.001190 -0.017800 0.742130
6 3s 2.085290 -0.000230 0.003210 0.596120
7 3s 4.855340 -0.001960 0.080140 -0.281310
ORB.ENERGY,a.u. -118.609900 -12.321750 -1.276880
NORM 0.999991 0.999999 1.000016
< R > 0.086102 0.412275 1.422240
< R2 > 0.009959 0.201226 2.349919
< 1/R > 17.553061 3.555307 0.961947
< 1/R**2 > 621.141266 51.974007 5.417089
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 8.129050 0.663830 -0.189770
2 2p 14.502000 0.040210 -0.010230
3 3p 2.904780 0.009240 0.582700
4 3p 1.609880 -0.001600 0.535910
5 3p 6.395700 0.358020 -0.115510
ORB.ENERGY,a.u. -9.571070 -0.590620
NORM 1.000003 1.000005
< R > 0.375322 1.661820
< R2 > 0.174331 3.301111
< 1/R > 3.450038 0.814136
< 1/R**2 > 16.524892 1.473436

Total Energy= -526.95808739 a.u.

Kinetic Energy= 526.81648527 a.u.

Potential Energy= -1053.77457266 a.u.

Virial Ratio = -2.00026879

***** TESTING *****

1.0 - <1s 1s> = 0.9247E-05

1.0 - <2s 2s> = 0.1490E-05

1.0 - <3s 3s> = -0.1556E-04

1.0 - <2p 2p> = -0.3111E-05

1.0 - <3p 3p> = -0.4893E-05

<1s 2s> = -0.8203E-05

<1s 3s> = -0.1182E-05

<2s 3s> = -0.1536E-05

<2p 3p> = -0.3173E-05

RETURN