RETURN

(3p 5 ) 2 P       Z=17       Cl 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 17.361200 0.912790 0.253420 0.077350
2 1s 28.275800 0.014740 0.005380 0.001280
3 2s 6.841720 0.003450 -0.880390 -0.287430
4 2s 15.472300 0.087940 0.141150 0.044810
5 3s 2.971400 0.000090 -0.007510 0.626020
6 3s 1.856050 -0.000050 0.000780 0.517500
7 3s 5.998040 -0.000880 -0.250380 -0.168350
ORB.ENERGY,a.u. -104.884050 -10.607190 -1.072670
NORM 1.000003 0.999986 0.999997
< R > 0.091296 0.441709 1.555447
< R2 > 0.011200 0.231187 2.811318
< 1/R > 16.559844 3.314338 0.874907
< 1/R**2 > 552.980975 45.213959 4.434579
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 7.679770 0.653340 -0.179390
2 2p 14.067400 0.035070 -0.008750
3 3p 2.618230 0.010750 0.571630
4 3p 1.459330 -0.001030 0.540800
5 3p 5.931360 0.377210 -0.114670
ORB.ENERGY,a.u. -8.071940 -0.506170
NORM 0.999986 1.000004
< R > 0.405700 1.841100
< R2 > 0.204306 4.049775
< 1/R > 3.201504 0.733310
< 1/R**2 > 14.277056 1.201003

Total Energy= -459.48146625 a.u.

Kinetic Energy= 459.48368033 a.u.

Potential Energy= -918.96514658 a.u.

Virial Ratio = -1.99999518

***** TESTING *****

1.0 - <1s 1s> = -0.2926E-05

1.0 - <2s 2s> = 0.1395E-04

1.0 - <3s 3s> = 0.2630E-05

1.0 - <2p 2p> = 0.1362E-04

1.0 - <3p 3p> = -0.3636E-05

<1s 2s> = 0.3956E-05

<1s 3s> = 0.1028E-05

<2s 3s> = -0.7785E-07

<2p 3p> = 0.5836E-05

RETURN