RETURN

(4p 1 ) 2 P       Z=31       Ga 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 28.810100 0.747100 0.304720 -0.119780 -0.032290
2 1s 35.612100 0.255350 0.025930 -0.007280 0.001560
3 2s 26.157900 0.000080 0.151060 -0.061640 -0.011500
4 2s 13.278100 0.001690 -1.033610 0.425240 0.094750
5 3s 12.542400 -0.000140 -0.129090 0.236780 0.071280
6 3s 7.453720 -0.000330 -0.023920 -0.544690 -0.167100
7 3s 4.911880 0.000150 0.004240 -0.677490 -0.163440
8 4s 2.629260 -0.000050 -0.001190 -0.007880 0.441410
9 4s 1.589110 0.000040 0.000840 0.001860 0.579850
10 4s 1.033070 -0.000020 -0.000340 -0.000490 0.104550
ORB.ENERGY,a.u. -378.818050 -48.168490 -6.394600 -0.424460
NORM 0.999992 1.000003 1.000005 1.000006
< R > 0.049407 0.220630 0.660525 2.489204
< R2 > 0.003271 0.057351 0.502735 7.209633
< 1/R > 30.509499 6.708787 2.135073 0.515493
< 1/R**2 > 1870.994107 183.746509 27.759702 1.668787
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 12.516300 0.891100 0.356390 0.058930
2 2p 20.949500 0.118790 0.040000 0.006340
3 3p 12.152900 -0.016780 0.053370 0.009690
4 3p 7.646170 0.042390 -0.372840 -0.068580
5 3p 4.937380 -0.012810 -0.712860 -0.129820
6 4p 3.551190 0.004880 -0.085200 0.028520
7 4p 1.988030 -0.002270 0.005500 0.394840
8 4p 1.189540 0.001630 -0.004410 0.466180
9 4p 0.862120 -0.000760 0.001910 0.240770
ORB.ENERGY,a.u. -42.494120 -4.482350 -0.208490
NORM 0.999995 1.000008 1.000001
< R > 0.192082 0.684096 3.419316
< R2 > 0.045150 0.550728 13.827743
< 1/R > 6.645963 2.002604 0.372277
< 1/R**2 > 60.272581 8.730762 0.342435
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 3.499660 0.425420
2 3d 2.085240 0.146130
3 3d 5.572150 0.318240
4 3d 8.176560 0.233670
5 3d 14.380500 0.027620
ORB.ENERGY,a.u. -1.193320
NORM 1.000014
< R > 0.787868
< R2 > 0.796040
< 1/R > 1.664896
< 1/R**2 > 3.730008

Total Energy= -1924.65825548 a.u.

Kinetic Energy= 1923.25167640 a.u.

Potential Energy= -3847.90993188 a.u.

Virial Ratio = -2.00073135

***** TESTING *****

1.0 - <1s 1s> = 0.7942E-05

1.0 - <2s 2s> = -0.3410E-05

1.0 - <3s 3s> = -0.5166E-05

1.0 - <4s 4s> = -0.6185E-05

1.0 - <2p 2p> = 0.4964E-05

1.0 - <3p 3p> = -0.8492E-05

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

1.0 - <3d 3d> = -0.1438E-04

<1s 2s> = 0.2975E-06

<1s 3s> = -0.1651E-05

<2s 3s> = -0.3794E-05

<1s 4s> = 0.5565E-05

<2s 4s> = 0.4970E-05

<3s 4s> = 0.5556E-05

<2p 3p> = -0.1972E-05

<2p 4p> = -0.6521E-05

<3p 4p> = 0.4088E-05

RETURN