RETURN

(3d 5 4s 2 ) 6 S       Z=25       Mn 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 25.358900 -0.937460 -0.284360 -0.105950 -0.022390
2 1s 40.228500 -0.011230 -0.002620 -0.000220 -0.000350
3 2s 22.185900 -0.064580 -0.165070 -0.062860 -0.014730
4 2s 10.184500 0.001560 1.043800 0.409540 0.092170
5 3s 9.635600 -0.002880 0.087860 0.220200 0.046830
6 3s 6.135760 0.003100 0.025020 -0.356860 -0.057430
7 3s 4.434730 -0.002510 -0.004730 -0.655590 -0.224170
8 4s 3.902490 0.000920 0.001190 -0.219200 0.006280
9 4s 1.868150 -0.000170 0.000120 -0.012400 0.452550
10 4s 1.156420 0.000130 -0.000120 0.007360 0.521360
11 4s 0.819120 -0.000050 0.000060 -0.003030 0.128400
ORB.ENERGY,a.u. -240.533860 -29.109730 -3.816610 -0.247840
NORM 1.000005 0.999996 0.999990 1.000003
< R > 0.061528 0.280659 0.860404 3.382275
< R2 > 0.005077 0.092906 0.852762 13.313566
< 1/R > 24.524038 5.256054 1.624918 0.376516
< 1/R**2 > 1210.196336 113.094392 15.950135 0.845447
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 9.715790 0.868040 -0.340990
2 2p 16.721700 0.129200 -0.038050
3 3p 6.513660 0.022250 -0.293510
4 3p 5.770960 0.017280 0.674460
5 3p 3.739800 -0.009200 0.523250
6 3p 2.674020 0.003430 0.203730
ORB.ENERGY,a.u. -24.812810 -2.479480
NORM 1.000011 1.000001
< R > 0.247537 0.913699
< R2 > 0.075183 0.982634
< 1/R > 5.176512 1.492004
< 1/R**2 > 36.740018 4.868297
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 3.638840 0.409900
2 3d 11.556600 0.022140
3 3d 6.021890 0.237360
4 3d 2.283400 0.350350
5 3d 1.467660 0.136220
ORB.ENERGY,a.u. -0.638840
NORM 1.000004
< R > 1.130053
< R2 > 1.640595
< 1/R > 1.167059
< 1/R**2 > 1.850672

Total Energy= -1150.34783403 a.u.

Kinetic Energy= 1149.86138147 a.u.

Potential Energy= -2300.20921549 a.u.

Virial Ratio = -2.00042305

***** TESTING *****

1.0 - <1s 1s> = -0.5073E-05

1.0 - <2s 2s> = 0.4286E-05

1.0 - <3s 3s> = 0.1031E-04

1.0 - <4s 4s> = -0.2753E-05

1.0 - <2p 2p> = -0.1100E-04

1.0 - <3p 3p> = -0.7803E-06

1.0 - <3d 3d> = -0.4037E-05

<1s 2s> = -0.2267E-05

<1s 3s> = -0.2024E-05

<2s 3s> = 0.6524E-05

<1s 4s> = 0.1082E-04

<2s 4s> = 0.5819E-05

<3s 4s> = -0.2077E-05

<2p 3p> = 0.9792E-05

RETURN