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 2.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)

Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)

www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml

j S nl j (α j ,r) C j
nl j α j 1s - electron 2s - electron 3s - electron 4s - electron
1 1s 24.729200 0.937075 0.280906 -0.101688 -0.021485
2 2s 21.138600 0.068919 0.177565 -0.074243 -0.015920
3 2s 9.997100 0.000859 -1.021993 0.436116 0.093634
4 3s 30.421200 0.009143 0.001001 -0.001037 -0.000219
5 3s 7.362900 0.000019 -0.083861 0.108518 0.031754
6 3s 5.183000 -0.000126 0.007943 -0.632268 -0.170396
7 3s 3.439100 0.000025 -0.003056 -0.583503 -0.128499
8 4s 11.953800 -0.000067 -0.068373 0.090243 0.020770
9 4s 2.112400 -0.000010 0.000328 -0.011065 0.225866
10 4s 1.324100 0.000006 -0.000305 0.002196 0.541426
11 4s 0.870300 -0.000002 0.000000 -0.000417 0.358079
ORB.ENERGY,a.u. -220.386394 -26.209624 -3.285149 -0.222046
NORM 1.000000 0.999999 1.000000 0.999999
< R > 0.064146 0.294014 0.912445 3.675007
< R2 > 0.005520 0.101988 0.960479 15.719844
< 1/R > 23.527247 5.013671 1.529583 0.346492
< 1/R**2 > 1114.107112 102.950282 14.107892 0.712157
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 37.423000 0.000786 0.000199
2 2p 14.841500 0.333715 0.070569
3 2p 7.840400 0.420845 0.496567
4 2p 3.619900 0.005346 -0.823061
5 3p 11.947100 0.294186 0.014369
6 3p 2.949100 -0.000612 -0.389092
7 3p 1.954500 0.000251 -0.049588
ORB.ENERGY,a.u. -22.139845 -2.050921
NORM 1.000000 1.000001
< R > 0.260079 0.977757
< R2 > 0.083058 1.128509
< 1/R > 4.931332 1.394535
< 1/R**2 > 33.384706 4.266262
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 11.481300 0.016904
2 3d 5.815900 0.198001
3 3d 3.452600 0.403137
4 3d 1.974100 0.392975
5 3d 1.147300 0.182481
ORB.ENERGY,a.u. -0.373597
NORM 1.000000
< R > 1.367970
< R2 > 2.505592
< 1/R > 1.003725
< 1/R**2 > 1.415311

Total Energy= -1043.77743240 a.u.

Kinetic Energy= 1043.35598703 a.u.

Potential Energy= -2087.13341943 a.u.

Virial Ratio = -2.00040393

***** TESTING *****

1.0 - <1s 1s> = 0.2439E-06

1.0 - <2s 2s> = 0.7644E-06

1.0 - <3s 3s> = 0.3839E-06

1.0 - <4s 4s> = 0.1406E-05

1.0 - <2p 2p> = -0.3138E-06

1.0 - <3p 3p> = -0.8072E-06

1.0 - <3d 3d> = -0.2584E-06

<1s 2s> = 0.7619E-06

<1s 3s> = 0.4329E-06

<2s 3s> = -0.1367E-07

<1s 4s> = 0.2347E-07

<2s 4s> = -0.1406E-05

<3s 4s> = -0.5044E-07

<2p 3p> = -0.3443E-06

RETURN