RETURN

(3d 10 4s 1 ) 2 S       Z=29       Cu 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 29.696400 0.948723 0.291804 -0.109162 0.018928
2 2s 25.250800 0.056347 0.197199 -0.087326 0.015368
3 2s 12.555000 -0.000132 -1.032643 0.465300 -0.082080
4 3s 36.354800 0.008076 0.000189 -0.000831 0.000180
5 3s 9.248200 -0.000094 -0.085466 0.045865 -0.014992
6 3s 6.264600 -0.000058 0.005789 -0.684743 0.155119
7 3s 4.188100 0.000009 -0.002676 -0.499518 0.077800
8 4s 14.889000 0.000346 -0.078044 0.114174 -0.020952
9 4s 2.469800 -0.000004 0.000278 -0.006857 -0.229694
10 4s 1.468400 0.000003 -0.000149 0.000964 -0.534263
11 4s 0.929200 -0.000001 0.000054 -0.000379 -0.370075
ORB.ENERGY,a.u. -328.792952 -40.818928 -5.011952 -0.238481
NORM 1.000000 1.000001 1.000000 1.000001
< R > 0.052880 0.237540 0.722765 3.330982
< R2 > 0.003748 0.066499 0.603464 13.081307
< 1/R > 28.514370 6.225290 1.947497 0.382212
< 1/R**2 > 1634.949265 158.345625 23.064656 0.807787
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 48.794800 0.000433 0.000109
2 2p 18.473800 0.318485 0.067352
3 2p 9.997600 0.440209 0.525020
4 2p 4.745400 0.007102 -0.832540
5 3p 15.140100 0.284462 0.022690
6 3p 3.821700 -0.000579 -0.397454
7 3p 2.516700 0.000353 -0.053274
ORB.ENERGY,a.u. -35.617918 -3.324793
NORM 1.000000 0.999998
< R > 0.207536 0.757479
< R2 > 0.052747 0.678314
< 1/R > 6.157564 1.810477
< 1/R**2 > 51.812517 7.168295
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 14.191500 0.018641
2 3d 7.545000 0.239705
3 3d 4.460400 0.427410
4 3d 2.509600 0.365471
5 3d 1.409800 0.148151
ORB.ENERGY,a.u. -0.491208
NORM 1.000002
< R > 0.991126
< R2 > 1.334836
< 1/R > 1.391233
< 1/R**2 > 2.702497

Total Energy= -1640.10089189 a.u.

Kinetic Energy= 1638.96295053 a.u.

Potential Energy= -3279.06384241 a.u.

Virial Ratio = -2.00069431

***** TESTING *****

1.0 - <1s 1s> = 0.1009E-06

1.0 - <2s 2s> = -0.5208E-06

1.0 - <3s 3s> = -0.8250E-07

1.0 - <4s 4s> = -0.9309E-06

1.0 - <2p 2p> = 0.1632E-06

1.0 - <3p 3p> = 0.2058E-05

1.0 - <3d 3d> = -0.1574E-05

<1s 2s> = -0.1116E-05

<1s 3s> = -0.5308E-06

<2s 3s> = -0.7766E-08

<1s 4s> = -0.8798E-06

<2s 4s> = 0.8432E-06

<3s 4s> = -0.8257E-07

<2p 3p> = 0.8805E-06

RETURN