RETURN

(4p 3 ) 4 S       Z=34       Se +

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 4s - electron
1 1s 31.552300 0.847470 0.345310 -0.133140 -0.039980
2 1s 41.072800 0.171450 -0.000340 -0.001740 -0.000760
3 2s 27.358500 -0.025460 0.164980 -0.076950 -0.023850
4 2s 15.031200 0.012810 -1.034250 0.452950 0.138720
5 3s 13.710400 -0.007520 -0.160420 0.256550 0.090640
6 3s 8.477090 0.002980 -0.020380 -0.495970 -0.179800
7 3s 5.791580 -0.001400 0.003430 -0.735260 -0.278260
8 4s 3.333860 0.000460 -0.001060 -0.010490 0.498280
9 4s 2.197200 -0.000380 0.000850 0.002830 0.568080
10 4s 1.568970 0.000150 -0.000330 -0.000910 0.061290
ORB.ENERGY,a.u. -461.249230 -61.048790 -9.310850 -1.166980
NORM 1.000003 0.999983 1.000000 0.999994
< R > 0.044978 0.199322 0.581439 1.809437
< R2 > 0.002710 0.046787 0.388298 3.732456
< 1/R > 33.502764 7.434396 2.433490 0.716583
< 1/R**2 > 2255.542601 225.409845 36.134298 3.562336
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 14.861000 0.800550 0.330580 0.085840
2 2p 23.642500 0.096140 0.033970 0.009290
3 3p 14.220600 0.103140 0.102970 0.032640
4 3p 8.752410 0.047840 -0.310470 -0.101700
5 3p 5.872100 -0.016970 -0.765870 -0.219530
6 4p 4.277840 0.007670 -0.089960 -0.012020
7 4p 2.793960 -0.004720 0.013250 0.531570
8 4p 1.740320 0.003980 -0.010260 0.553690
9 4p 1.461280 -0.002280 0.005660 0.013120
ORB.ENERGY,a.u. -54.648430 -7.038760 -0.786380
NORM 0.999991 0.999992 1.000020
< R > 0.172755 0.592155 2.115230
< R2 > 0.036478 0.410190 5.133016
< 1/R > 7.379059 2.311418 0.605319
< 1/R**2 > 74.178493 11.551799 0.992215
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.415080 0.444680
2 3d 2.828450 0.099440
3 3d 6.805270 0.347460
4 3d 9.847040 0.199150
5 3d 16.317100 0.024030
ORB.ENERGY,a.u. -3.027380
NORM 0.999981
< R > 0.621828
< R2 > 0.478680
< 1/R > 2.040562
< 1/R**2 > 5.447090

Total Energy= -2401.33446983 a.u.

Kinetic Energy= 2399.53400826 a.u.

Potential Energy= -4800.86847809 a.u.

Virial Ratio = -2.00075034

***** TESTING *****

1.0 - <1s 1s> = -0.3425E-05

1.0 - <2s 2s> = 0.1680E-04

1.0 - <3s 3s> = 0.1919E-06

1.0 - <4s 4s> = 0.5626E-05

1.0 - <2p 2p> = 0.9375E-05

1.0 - <3p 3p> = 0.8037E-05

1.0 - <4p 4p> = -0.2042E-04

1.0 - <3d 3d> = 0.1875E-04

<1s 2s> = -0.2319E-05

<1s 3s> = 0.1134E-04

<2s 3s> = -0.2964E-05

<1s 4s> = -0.5394E-05

<2s 4s> = 0.3097E-05

<3s 4s> = -0.1912E-05

<2p 3p> = 0.3163E-05

<2p 4p> = -0.1808E-04

<3p 4p> = 0.4072E-05

RETURN