RETURN

(4s 2 ) 1 S       Z=21       Sc +

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 20.884100 -0.945120 -0.288030 0.102440 -0.030360
2 1s 33.419300 -0.020140 -0.000370 0.000520 -0.000480
3 2s 18.182000 -0.043370 -0.144020 0.058520 -0.018940
4 2s 8.227240 -0.004780 1.063700 -0.424580 0.132520
5 3s 7.006570 0.004540 0.063090 -0.230550 0.070840
6 3s 4.780880 -0.005340 0.024160 0.497360 -0.127040
7 3s 3.239610 0.005850 -0.018800 0.678000 -0.358650
8 4s 3.257510 -0.003110 0.010530 0.080640 0.073250
9 4s 1.589240 0.000290 -0.000970 0.007970 0.727420
10 4s 1.070890 -0.000200 0.000680 -0.004030 0.367980
11 4s 0.731860 0.000070 -0.000230 0.001170 -0.019530
ORB.ENERGY,a.u. -166.384070 -19.599850 -3.044200 -0.487190
NORM 1.000001 0.999987 1.000008 1.000001
< R > 0.073538 0.343136 1.062762 3.270910
< R2 > 0.007259 0.139065 1.295258 12.092084
< 1/R > 20.536785 4.284448 1.302409 0.390387
< 1/R**2 > 849.532447 75.306655 10.137600 1.002409
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 9.579420 0.689590 -0.240650
2 2p 16.630800 0.044930 -0.014820
3 3p 7.842170 0.315830 -0.148260
4 3p 4.134470 0.012900 0.436670
5 3p 2.870760 -0.004160 0.566620
6 3p 2.096160 0.000950 0.117580
ORB.ENERGY,a.u. -16.182020 -2.028850
NORM 0.999997 1.000003
< R > 0.307032 1.146723
< R2 > 0.116039 1.536623
< 1/R > 4.191332 1.177671
< 1/R**2 > 24.219782 3.032295

Total Energy= -759.70062898 a.u.

Kinetic Energy= 759.45644590 a.u.

Potential Energy= -1519.15707488 a.u.

Virial Ratio = -2.00032152

***** TESTING *****

1.0 - <1s 1s> = -0.6325E-06

1.0 - <2s 2s> = 0.1336E-04

1.0 - <3s 3s> = -0.7711E-05

1.0 - <4s 4s> = -0.1452E-05

1.0 - <2p 2p> = 0.2783E-05

1.0 - <3p 3p> = -0.3409E-05

<1s 2s> = -0.5920E-05

<1s 3s> = 0.9568E-05

<2s 3s> = -0.7709E-05

<1s 4s> = 0.2735E-05

<2s 4s> = -0.7725E-06

<3s 4s> = 0.3921E-06

<2p 3p> = 0.3175E-06

RETURN