RETURN

(3d 10 4s 2 ) 1 S       Z=31       Ga +

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 28.530200 0.750040 0.301200 0.119210 -0.035260
2 1s 35.693700 0.260280 0.031590 0.008930 0.001860
3 2s 26.218500 -0.009970 0.147850 0.059750 -0.011100
4 2s 13.308400 0.003470 -1.026500 -0.421210 0.099170
5 3s 12.570400 -0.001270 -0.136390 -0.239740 0.078200
6 3s 7.436220 0.000040 -0.023460 0.549570 -0.182410
7 3s 4.900210 -0.000010 0.004110 0.672400 -0.170020
8 4s 2.611520 -0.000010 -0.001200 0.007020 0.480420
9 4s 1.617570 0.000010 0.000850 -0.001620 0.601520
10 4s 1.041630 0.000000 -0.000320 0.000320 0.021810
ORB.ENERGY,a.u. -379.122450 -48.471040 -6.697420 -0.688090
NORM 0.999991 0.999987 0.999992 0.999995
< R > 0.049407 0.220621 0.660445 2.345573
< R2 > 0.003271 0.057347 0.502599 6.311010
< 1/R > 30.509505 6.708905 2.135240 0.543668
< 1/R**2 > 1871.026397 183.761239 27.762742 1.886959
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 12.557900 0.879290 -0.361200
2 2p 20.885400 0.120920 -0.037870
3 3p 11.087500 -0.005900 -0.066010
4 3p 7.663220 0.041670 0.390420
5 3p 5.072060 -0.013100 0.608880
6 3p 3.500710 0.004170 0.178550
ORB.ENERGY,a.u. -42.796220 -4.783680
NORM 0.999988 1.000011
< R > 0.192082 0.684233
< R2 > 0.045149 0.550895
< 1/R > 6.645881 2.002170
< 1/R**2 > 60.271798 8.726481
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 3.554340 0.415790
2 3d 2.165360 0.160500
3 3d 5.637800 0.328170
4 3d 8.351440 0.219940
5 3d 14.576900 0.024930
ORB.ENERGY,a.u. -1.495300
NORM 1.000006
< R > 0.786279
< R2 > 0.791318
< 1/R > 1.666381
< 1/R**2 > 3.734632

Total Energy= -1924.45429074 a.u.

Kinetic Energy= 1923.03673344 a.u.

Potential Energy= -3847.49102417 a.u.

Virial Ratio = -2.00073715

***** TESTING *****

1.0 - <1s 1s> = 0.9055E-05

1.0 - <2s 2s> = 0.1325E-04

1.0 - <3s 3s> = 0.7958E-05

1.0 - <4s 4s> = 0.5295E-05

1.0 - <2p 2p> = 0.1232E-04

1.0 - <3p 3p> = -0.1145E-04

1.0 - <3d 3d> = -0.6007E-05

<1s 2s> = 0.5485E-05

<1s 3s> = -0.4482E-05

<2s 3s> = 0.1159E-04

<1s 4s> = 0.1339E-05

<2s 4s> = 0.4332E-05

<3s 4s> = 0.8046E-06

<2p 3p> = -0.2005E-05

RETURN