RETURN

(3s 1 ) 2 S       Z=11       Na 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 11.153300 0.894870 -0.218020 0.032600
2 1s 18.703600 0.022510 -0.005730 0.000920
3 2s 4.068720 0.004490 0.818200 -0.132560
4 2s 9.990410 0.100610 -0.111110 0.017950
5 3s 1.186200 0.000290 0.000190 0.348700
6 3s 0.723540 -0.000150 0.000440 0.711880
7 3s 3.081300 -0.000860 0.310600 -0.057340
ORB.ENERGY,a.u. -40.478370 -2.797000 -0.181970
NORM 1.000011 0.999994 1.000005
< R > 0.142858 0.779111 4.217463
< R2 > 0.027480 0.731631 20.795927
< 1/R > 10.607524 1.867190 0.301004
< 1/R**2 > 227.547916 14.451368 0.397520
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 2.294540 0.551550
2 2p 4.264240 0.462480
3 2p 7.943070 0.063900
ORB.ENERGY,a.u. -1.518150
NORM 1.000004
< R > 0.798168
< R2 > 0.820482
< 1/R > 1.696691
< 1/R**2 > 4.187052

Total Energy= -161.85945827 a.u.

Kinetic Energy= 161.85953172 a.u.

Potential Energy= -323.71898999 a.u.

Virial Ratio = -1.99999955

***** TESTING *****

1.0 - <1s 1s> = -0.1075E-04

1.0 - <2s 2s> = 0.5992E-05

1.0 - <3s 3s> = -0.4652E-05

1.0 - <2p 2p> = -0.3658E-05

<1s 2s> = 0.2164E-05

<1s 3s> = 0.1140E-05

<2s 3s> = -0.4553E-05

RETURN