RETURN

(4p 4 ) 3 P       Z=34       Se 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 4s - electron
1 1s 32.009800 0.843070 0.348720 -0.133500 -0.039340
2 1s 40.795400 0.163590 -0.007860 0.000480 0.000370
3 2s 27.171300 -0.007900 0.176580 -0.083080 -0.024190
4 2s 15.135200 0.006660 -1.032460 0.455130 0.133510
5 3s 13.620300 -0.003490 -0.172530 0.260800 0.090500
6 3s 8.419550 0.001270 -0.016780 -0.518140 -0.184460
7 3s 5.752070 -0.000600 0.002280 -0.716650 -0.258050
8 4s 3.331670 0.000180 -0.000690 -0.008200 0.471540
9 4s 2.193740 -0.000130 0.000500 0.001140 0.549540
10 4s 1.456970 0.000050 -0.000160 -0.000340 0.117640
ORB.ENERGY,a.u. -460.867510 -60.669160 -8.932440 -0.837500
NORM 0.999990 1.000005 0.999994 0.999986
< R > 0.044977 0.199331 0.581528 1.869372
< R2 > 0.002710 0.046790 0.388442 4.017813
< 1/R > 33.502425 7.434294 2.433148 0.695363
< 1/R**2 > 2255.414161 225.392083 36.126028 3.328986
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 14.757000 0.806930 0.332470 0.083860
2 2p 23.483000 0.100120 0.035800 0.007430
3 3p 14.166600 0.092870 0.101080 0.021710
4 3p 8.692780 0.046700 -0.332540 -0.079720
5 3p 5.831880 -0.017170 -0.742580 -0.226660
6 4p 4.548560 0.006580 -0.083640 0.041650
7 4p 2.590610 -0.002760 -0.001620 0.541730
8 4p 1.634580 0.002130 -0.000340 0.366950
9 4p 1.255280 -0.001010 -0.000070 0.183400
ORB.ENERGY,a.u. -54.269280 -6.661870 -0.402990
NORM 1.000005 0.999992 1.000002
< R > 0.172758 0.592256 2.298739
< R2 > 0.036479 0.410388 6.187248
< 1/R > 7.379147 2.311194 0.562915
< 1/R**2 > 74.178377 11.550201 0.857462
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.594170 0.155010
2 3d 2.842350 0.143640
3 3d 5.270290 0.480350
4 3d 9.426590 0.325620
5 3d 19.545700 0.012610
ORB.ENERGY,a.u. -2.649720
NORM 1.000004
< R > 0.622641
< R2 > 0.480836
< 1/R > 2.039517
< 1/R**2 > 5.443415

Total Energy= -2401.63623991 a.u.

Kinetic Energy= 2399.84504172 a.u.

Potential Energy= -4801.48128162 a.u.

Virial Ratio = -2.00074638

***** TESTING *****

1.0 - <1s 1s> = 0.9750E-05

1.0 - <2s 2s> = -0.4803E-05

1.0 - <3s 3s> = 0.5725E-05

1.0 - <4s 4s> = 0.1381E-04

1.0 - <2p 2p> = -0.4834E-05

1.0 - <3p 3p> = 0.7670E-05

1.0 - <4p 4p> = -0.2303E-05

1.0 - <3d 3d> = -0.3579E-05

<1s 2s> = -0.2243E-05

<1s 3s> = 0.7670E-05

<2s 3s> = -0.4262E-05

<1s 4s> = 0.6988E-05

<2s 4s> = 0.1707E-04

<3s 4s> = 0.1213E-04

<2p 3p> = -0.1917E-05

<2p 4p> = -0.9459E-05

<3p 4p> = 0.8065E-05

RETURN