RETURN

(4s 1 ) 2 S       Z=20       Ca +

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 19.976100 -0.941800 -0.282060 0.098930 -0.027800
2 1s 32.145300 -0.018000 -0.000950 -0.000550 0.000120
3 2s 17.241900 -0.050950 -0.150430 0.053250 -0.015220
4 2s 8.404840 -0.002100 0.895760 -0.328930 0.093580
5 3s 7.467980 0.000460 0.257030 -0.225030 0.069100
6 3s 3.958770 0.000020 0.009260 0.715380 -0.203730
7 3s 3.016130 -0.000020 0.001510 0.099770 -0.108850
8 4s 3.090600 0.000040 -0.001960 0.369730 -0.055970
9 4s 1.425970 -0.000010 0.000750 0.019790 0.603820
10 4s 1.002580 0.000020 -0.001160 -0.021970 0.534770
11 4s 0.868310 -0.000010 0.000690 0.012610 -0.069910
ORB.ENERGY,a.u. -149.609390 -17.066810 -2.485110 -0.416320
NORM 1.000008 1.000001 1.000020 0.999981
< R > 0.077302 0.363514 1.159989 3.728276
< R2 > 0.008023 0.156181 1.547655 15.668448
< 1/R > 19.542047 4.040731 1.188210 0.338802
< 1/R**2 > 769.398398 67.036422 8.387232 0.726498
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 9.128500 0.676680 -0.224880
2 2p 15.916000 0.043260 -0.013260
3 3p 7.387440 0.333940 -0.139280
4 3p 3.672470 0.012960 0.520310
5 3p 2.383930 -0.004910 0.546900
6 3p 1.727150 0.001560 0.047530
ORB.ENERGY,a.u. -13.874230 -1.581620
NORM 1.000004 1.000013
< R > 0.326853 1.270960
< R2 > 0.131710 1.894472
< 1/R > 3.944263 1.060985
< 1/R**2 > 21.491800 2.471064

Total Energy= -676.78061929 a.u.

Kinetic Energy= 676.57314332 a.u.

Potential Energy= -1353.35376261 a.u.

Virial Ratio = -2.00030666

***** TESTING *****

1.0 - <1s 1s> = -0.7624E-05

1.0 - <2s 2s> = -0.5653E-06

1.0 - <3s 3s> = -0.2001E-04

1.0 - <4s 4s> = 0.1885E-04

1.0 - <2p 2p> = -0.3750E-05

1.0 - <3p 3p> = -0.1307E-04

<1s 2s> = -0.2941E-05

<1s 3s> = 0.3132E-05

<2s 3s> = 0.4803E-05

<1s 4s> = 0.4457E-05

<2s 4s> = 0.3436E-05

<3s 4s> = -0.9433E-06

<2p 3p> = -0.2016E-05

RETURN