RETURN

(3d 5 4s 1 ) 7 S       Z=24       Cr 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 35.591100 -0.027220 -0.009770 -0.001270 -0.000180
2 1s 23.954400 -0.933570 -0.277070 -0.104290 -0.022180
3 2s 21.650200 -0.047200 -0.154170 -0.054070 -0.011250
4 2s 10.090600 -0.006040 0.932270 0.349690 0.073710
5 3s 9.654150 0.003630 0.198270 0.239400 0.056760
6 3s 5.904570 -0.001510 0.026290 -0.257160 -0.059770
7 3s 4.094940 0.001000 -0.003390 -0.822840 -0.215160
8 4s 3.126280 -0.000340 0.000780 -0.124690 0.016570
9 4s 1.766320 0.000140 0.000090 0.003480 0.405170
10 4s 1.078370 -0.000090 0.000050 -0.001960 0.570190
11 4s 0.754550 0.000040 0.000060 0.000860 0.120890
ORB.ENERGY,a.u. -220.385500 -26.209380 -3.284950 -0.221940
NORM 1.000013 1.000001 1.000000 1.000008
< R > 0.064147 0.294020 0.912455 3.675378
< R2 > 0.005520 0.101992 0.960498 15.719635
< 1/R > 23.527543 5.013633 1.529569 0.346412
< 1/R**2 > 1114.106586 102.964333 14.104267 0.711293
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 16.083100 0.114160 -0.045580
2 2p 10.475300 0.675300 -0.223470
3 3p 9.358100 0.243550 -0.169910
4 3p 5.640440 0.019450 0.362850
5 3p 3.410920 -0.001120 0.722690
6 3p 1.981030 0.000340 0.084130
ORB.ENERGY,a.u. -22.139520 -2.050690
NORM 0.999998 0.999997
< R > 0.260088 0.977790
< R2 > 0.083064 1.128607
< 1/R > 4.931197 1.394523
< 1/R**2 > 33.372345 4.267568
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 9.763360 0.030880
2 3d 5.472990 0.208710
3 3d 3.459170 0.337920
4 3d 2.189640 0.354110
5 3d 1.264430 0.259960
ORB.ENERGY,a.u. -0.373480
NORM 1.000002
< R > 1.367190
< R2 > 2.498798
< 1/R > 1.003879
< 1/R**2 > 1.415271

Total Energy= -1043.78176576 a.u.

Kinetic Energy= 1043.35214937 a.u.

Potential Energy= -2087.13391513 a.u.

Virial Ratio = -2.00041177

***** TESTING *****

1.0 - <1s 1s> = -0.1258E-04

1.0 - <2s 2s> = -0.5242E-06

1.0 - <3s 3s> = -0.1202E-07

1.0 - <4s 4s> = -0.7769E-05

1.0 - <2p 2p> = 0.1728E-05

1.0 - <3p 3p> = 0.3352E-05

1.0 - <3d 3d> = -0.2497E-05

<1s 2s> = -0.1421E-05

<1s 3s> = -0.3797E-05

<2s 3s> = -0.2872E-05

<1s 4s> = -0.4102E-05

<2s 4s> = 0.1224E-04

<3s 4s> = -0.4503E-05

<2p 3p> = 0.5364E-06

RETURN