
4s-Block Double-Zeta Basis Set Archive
======================================


Date: 5 Nov 2009


When publishing work that uses these basis sets, please use the following citation:

K.G. Dyall, J. Phys. Chem. A (2009) 113:12638. Available from the Dirac web site, 
http://dirac.chem.sdu.dk.


This archive contains the exponents and the SCF orbital coefficients, given
with respect to normalized (spherical or 2-spinor) Gaussian functions, for
the basis sets described in the above articles. 

NOTE: Functions are counted from the function with the smallest exponent to the largest. 

The SCF exponent sets were generated as follows:

* Optimization of the s and p sets separately, on the total energy of the ground
  state
* Optimization of 2 functions for the 4p of Rb followed by reoptimization of the
  functions for the 3p outer antinode with the 4p functions included and held
  fixed, on the total energy of the 4p1 configuration
* Optimization of 2 functions for the 4p of Sr along with reoptimization of the 
  functions for the 3p outer antinode, on the total energy of the 4p2
  configuration

In all the following descriptions, this is the set referred to as the SCF 
exponent set. 

The correlating functions were generated as follows

* Functions for the 3s3p and 2s2p shells were optimized in SDCI calculations
  with excitations out of these shells coupled to J=0. Only the d function was
  included in the correlating space (1d).
* The correlating d function for the 4s in Sr was optimized in MR-SDCI
  calculations with the 4s and 4p orbitals in the active space.

The functions for 3p dipole polarization were generated as follows:

* A polarizing s function was optimized on the polarizability of the 3p shell
  with 3p -> ns excitations in the perturbing space. The uncontracted SCF s
  function (see below) for the 3s was included and its exponent was held fixed. 
* The ratio of the dipole polarizing s exponent to the outer SCF s exponent for
  the 3s (3rd exponent) was applied to the outer p exponent for the 3p (3rd
  exponent) to generate a p function.
* A polarizing d function was optimized on the polarizability of the 3p shell
  with 3p -> nd excitations in the perturbing space. The 3p correlating d
  function was included and its exponent was held fixed. 

The contractions are taken from SCF calculations on a weighted average of the
4s^n and 4p^n configurations, with a weight ratio of 4:1.


The archive is set out as follows.

1. Exponents and SCF coefficients for Dirac-Hartree-Fock wave functions, in order
   of Z. The large component functions are given first, followed by the small 
   component functions. Both components are labelled with the large component
   symmetry type, but the primitive functions for the small component are
   those obtained by restricted kinetic balance from the large component.
   The spin-orbit components have a "-" label for j=l-1/2 and a "+" label for
   j=l+1/2.

2. Exponents and SCF coefficients for spin-free modified Dirac-Hartree-Fock wave
   functions, in order of Z. The large component functions are given first, 
   followed by the pseudo-large component functions, then the Foldy-Wouthuysen
   transformed large component functions. Note that all components have the same
   symmetry type. 

3. Exponents of correlating functions, valence (d) and core (f).

4. Exponents of 3s3p polarizing functions


Basis set construction.
----------------------

For the s elements, the outer core (n-1)s and (n-1)p must be included in the valence.
For Ca, the valence np is considered an occupied orbital and is correlated; hence 
there is an extra correlating d function for Ca. 

Several different types of basis set may be constructed by adding primitive 
functions to the SCF set. These basis sets are described below.

NOTE: Functions are counted from the function with the smallest exponent to the largest. 

1. Valence and outer core. To the SCF occupied set, add the following:
   1st and 3rd s primitives from the SCF set
   1st and 3rd p primitives from the SCF set
   Correlating d for 3s3p
   Valence correlating d function for Ca

   (HF + 2s2p1d/2d valence)


2. Core 2s2p correlation. To basis set 1, add the following:
   5th s primitive from the SCF set
   5th p primitive from the SCF set
   Core 2s2p correlating 1d function.

   (HF + 2s2p1d/2d valence + 1s1p1d core)


3. Outer core (3s3p) polarization. To any of the above basis sets, add the 
   1s1p1d polarizing set.





Dirac-Hartree-Fock basis sets           
=============================           




** K  39 **



  Large component functions
  -------------------------


                           1s+            2s+            3s+            4s+

    1  5.2334680E+05  1.0111151E-04 -2.9306804E-05  9.6717114E-06 -1.8795752E-06
    2  6.7847693E+04  6.8990618E-04 -2.0135814E-04  6.6233952E-05 -1.2815297E-05
    3  1.4100757E+04  3.5608295E-03 -1.0328333E-03  3.4175748E-04 -6.6608288E-05
    4  3.7478800E+03  1.5003501E-02 -4.4401622E-03  1.4586178E-03 -2.8139826E-04
    5  1.1659973E+03  5.3086424E-02 -1.5794859E-02  5.2565787E-03 -1.0283581E-03
    6  4.0546504E+02  1.5277353E-01 -4.9286389E-02  1.6268666E-02 -3.1273784E-03
    7  1.5327488E+02  3.2583444E-01 -1.1716486E-01  4.0052442E-02 -7.9086494E-03
    8  6.2013104E+01  4.0033761E-01 -2.1033305E-01  7.2109521E-02 -1.3731070E-02
    9  2.6346561E+01  1.8739209E-01 -9.5315998E-02  3.8904377E-02 -8.4292803E-03
   10  8.5501888E+00  1.3471558E-02  5.2119925E-01 -2.5479140E-01  5.3803597E-02
   11  3.4404257E+00 -1.7331446E-03  5.9313899E-01 -4.3878515E-01  8.8032251E-02
   12  8.3086467E-01  5.0853701E-04  4.8971777E-02  6.0900962E-01 -1.3640479E-01
   13  3.2554111E-01 -2.6723651E-04 -1.0905358E-02  6.0750832E-01 -3.0595868E-01
   14  3.6501757E-02  7.4561019E-05  2.8970448E-03  2.2083390E-02  6.6156422E-01
   15  1.7382646E-02 -4.3968219E-05 -1.6949462E-03 -1.0307997E-02  4.4364209E-01


                           2p-            3p-            4p-

    1  1.0361774E+03  2.2640268E-03 -6.9384198E-04  9.7476809E-05
    2  2.3414234E+02  1.6736098E-02 -5.1311292E-03  7.1666130E-04
    3  7.3176558E+01  7.8883651E-02 -2.4861688E-02  3.5034147E-03
    4  2.6745090E+01  2.3833498E-01 -7.7145222E-02  1.0792377E-02
    5  1.0533561E+01  4.3135104E-01 -1.4982806E-01  2.1369982E-02
    6  4.2968082E+00  3.6774265E-01 -1.1725079E-01  1.5798735E-02
    7  1.6226055E+00  7.1361050E-02  2.4418838E-01 -3.7293927E-02
    8  6.4932035E-01 -4.2739790E-03  5.5819592E-01 -9.2831791E-02
    9  2.4610790E-01  1.7178571E-03  3.4936495E-01 -7.1872184E-02
   10  4.0002059E-02 -3.8848003E-04  1.9045464E-02  4.9772373E-01
   11  1.4581071E-02  1.7875314E-04 -6.0274864E-03  5.9139912E-01


                           2p+            3p+            4p+

    1  1.0361774E+03  1.8401473E-03 -5.6412456E-04  7.9652088E-05
    2  2.3414234E+02  1.5815341E-02 -4.8474984E-03  6.8028130E-04
    3  7.3176558E+01  7.6772992E-02 -2.4184408E-02  3.4230866E-03
    4  2.6745090E+01  2.3546351E-01 -7.6191862E-02  1.0712675E-02
    5  1.0533561E+01  4.3028462E-01 -1.4930263E-01  2.1377146E-02
    6  4.2968082E+00  3.7151633E-01 -1.1976689E-01  1.6291803E-02
    7  1.6226055E+00  7.3636123E-02  2.3908141E-01 -3.6772599E-02
    8  6.4932035E-01 -4.4192242E-03  5.5706810E-01 -9.2604528E-02
    9  2.4610790E-01  1.7952426E-03  3.5516668E-01 -7.4167308E-02
   10  4.0002059E-02 -4.0734456E-04  2.0205046E-02  4.9327116E-01
   11  1.4581071E-02  1.8752322E-04 -6.4406772E-03  5.9598388E-01



  Small component functions
  -------------------------


                           1s+            2s+            3s+            4s+

    1  5.2334680E+05 -2.7939592E-04  8.0673425E-05 -2.6629020E-05  5.1782353E-06
    2  6.7847693E+04 -9.3358117E-04  2.7152935E-04 -8.9246918E-05  1.7259169E-05
    3  1.4100757E+04 -2.4471507E-03  7.0643970E-04 -2.3371141E-04  4.5562560E-05
    4  3.7478800E+03 -5.5760908E-03  1.6433694E-03 -5.3953019E-04  1.0406027E-04
    5  1.1659973E+03 -1.1256435E-02  3.3346736E-03 -1.1094424E-03  2.1706203E-04
    6  4.0546504E+02 -1.9318663E-02  6.2089990E-03 -2.0485864E-03  3.9375904E-04
    7  1.5327488E+02 -2.5474218E-02  9.1279682E-03 -3.1194618E-03  6.1596653E-04
    8  6.2013104E+01 -1.9962029E-02  1.0454769E-02 -3.5832438E-03  6.8229062E-04
    9  2.6346561E+01 -6.0970386E-03  3.0975093E-03 -1.2642116E-03  2.7385627E-04
   10  8.5501888E+00 -2.4969343E-04 -9.6288093E-03  4.7054231E-03 -9.9361006E-04
   11  3.4404257E+00  2.0388428E-05 -6.9550876E-03  5.1436340E-03 -1.0319515E-03
   12  8.3086467E-01 -2.9380020E-06 -2.8209959E-04 -3.5080936E-03  7.8570205E-04
   13  3.2554111E-01  9.6585221E-07  3.9289794E-05 -2.1906349E-03  1.1032276E-03
   14  3.6501757E-02 -9.0086911E-08 -3.4871916E-06 -2.6659513E-05 -7.9877475E-04
   15  1.7382646E-02  3.6608161E-08  1.4054870E-06  8.5859739E-06 -3.6964764E-04


                           2p-            3p-            4p-

    1  1.0361774E+03 -5.0270740E-04  1.5415583E-04 -2.1667665E-05
    2  2.3414234E+02 -2.0233523E-03  6.2026010E-04 -8.6622058E-05
    3  7.3176558E+01 -5.4413606E-03  1.7150792E-03 -2.4169331E-04
    4  2.6745090E+01 -1.0017836E-02  3.2427764E-03 -4.5364854E-04
    5  1.0533561E+01 -1.1399911E-02  3.9604029E-03 -5.6488540E-04
    6  4.2968082E+00 -6.2107793E-03  1.9810185E-03 -2.6692931E-04
    7  1.6226055E+00 -7.3574632E-04 -2.5384023E-03  3.8766017E-04
    8  6.4932035E-01  3.0068761E-05 -3.6699212E-03  6.1032081E-04
    9  2.4610790E-01 -5.0375649E-06 -1.4142818E-03  2.9093555E-04
   10  4.0002059E-02  1.3004790E-06 -3.1146115E-05 -8.1215911E-04
   11  1.4581071E-02 -5.6465065E-08  5.9244539E-06 -5.8263024E-04


                           2p+            3p+            4p+

    1  1.0361774E+03 -4.7236171E-04  1.4476208E-04 -2.0440475E-05
    2  2.3414234E+02 -1.9587947E-03  6.0015920E-04 -8.4220549E-05
    3  7.3176558E+01 -5.3426011E-03  1.6824630E-03 -2.3813479E-04
    4  2.6745090E+01 -9.9262437E-03  3.2111070E-03 -4.5147702E-04
    5  1.0533561E+01 -1.1392029E-02  3.9519985E-03 -5.6584032E-04
    6  4.2968082E+00 -6.2841821E-03  2.0255794E-03 -2.7554133E-04
    7  1.6226055E+00 -7.6549047E-04 -2.4844510E-03  3.8212152E-04
    8  6.4932035E-01  2.9062895E-05 -3.6623444E-03  6.0880279E-04
    9  2.4610790E-01 -7.2681509E-06 -1.4375443E-03  3.0018925E-04
   10  4.0002059E-02  6.6484942E-07 -3.2971892E-05 -8.0490746E-04
   11  1.4581071E-02 -1.8477765E-07  6.3458233E-06 -5.8715160E-04




** Ca 40 **



  Large component functions
  -------------------------


                           1s+            2s+            3s+            4s+

    1  6.3429403E+05  9.7059491E-05 -2.8458344E-05  9.8231398E-06 -2.3534286E-06
    2  8.1314341E+04  6.4977067E-04 -1.9185576E-04  6.6052312E-05 -1.5792834E-05
    3  1.6764792E+04  3.3353623E-03 -9.7875789E-04  3.3862596E-04 -8.1242999E-05
    4  4.4297298E+03  1.4058384E-02 -4.2076952E-03  1.4472908E-03 -3.4558415E-04
    5  1.3719876E+03  4.9956689E-02 -1.5015660E-02  5.2224205E-03 -1.2554832E-03
    6  4.7548807E+02  1.4512960E-01 -4.7177658E-02  1.6313658E-02 -3.8910990E-03
    7  1.7930763E+02  3.1556837E-01 -1.1365700E-01  4.0548307E-02 -9.8049517E-03
    8  7.2404090E+01  4.0356897E-01 -2.0947308E-01  7.5397994E-02 -1.7974050E-02
    9  3.0658992E+01  2.0395429E-01 -1.1077609E-01  4.6059513E-02 -1.1668526E-02
   10  9.8369869E+00  1.6232323E-02  5.0694787E-01 -2.5944077E-01  6.6553789E-02
   11  3.9996028E+00 -2.5009954E-03  6.0508297E-01 -4.7162410E-01  1.2226936E-01
   12  1.0259115E+00  8.1644906E-04  5.6743289E-02  5.7787615E-01 -1.7906169E-01
   13  4.2611751E-01 -4.3677445E-04 -1.2976486E-02  6.4644208E-01 -3.7400182E-01
   14  6.3800218E-02  1.1781729E-04  3.1575898E-03  2.5110325E-02  6.6270055E-01
   15  2.6296127E-02 -5.8594570E-05 -1.5793919E-03 -8.9296769E-03  4.8811153E-01


                           2p-            3p-            4p-

    1  1.2365278E+03  2.1261613E-03 -6.9600436E-04  1.4424016E-04
    2  2.7742916E+02  1.5586318E-02 -5.1114013E-03  1.0496998E-03
    3  8.6513466E+01  7.4257538E-02 -2.4990334E-02  5.2016357E-03
    4  3.1626222E+01  2.2871279E-01 -7.9299270E-02  1.6315702E-02
    5  1.2500146E+01  4.2583370E-01 -1.5805773E-01  3.3463722E-02
    6  5.1340941E+00  3.7684641E-01 -1.3183897E-01  2.5780935E-02
    7  2.0076007E+00  8.0363329E-02  2.3078425E-01 -5.2361485E-02
    8  8.3674119E-01 -3.5379399E-03  5.5664385E-01 -1.4789847E-01
    9  3.3875523E-01  1.7507628E-03  3.5239633E-01 -9.1893636E-02
   10  7.6537363E-02 -4.5634567E-04  2.4658353E-02  5.2307763E-01
   11  2.6310657E-02  1.7230943E-04 -4.6821969E-03  5.8872737E-01


                           2p+            3p+            4p+

    1  1.2365278E+03  1.6720963E-03 -5.4778596E-04  1.1385625E-04
    2  2.7742916E+02  1.4593348E-02 -4.7865786E-03  9.8495159E-04
    3  8.6513466E+01  7.1976316E-02 -2.4221311E-02  5.0512452E-03
    4  3.1626222E+01  2.2552217E-01 -7.8199604E-02  1.6127143E-02
    5  1.2500146E+01  4.2449027E-01 -1.5747194E-01  3.3383387E-02
    6  5.1340941E+00  3.8084160E-01 -1.3468431E-01  2.6530763E-02
    7  2.0076007E+00  8.3057783E-02  2.2506156E-01 -5.1268161E-02
    8  8.3674119E-01 -3.6546483E-03  5.5546951E-01 -1.4714966E-01
    9  3.3875523E-01  1.8403887E-03  3.5842104E-01 -9.5446042E-02
   10  7.6537363E-02 -4.8195516E-04  2.6040273E-02  5.1704683E-01
   11  2.6310657E-02  1.8229101E-04 -5.0084857E-03  5.9512579E-01



  Small component functions
  -------------------------


                           1s+            2s+            3s+            4s+

    1  6.3429403E+05 -2.7793372E-04  8.1162592E-05 -2.8019096E-05  6.7148310E-06
    2  8.1314341E+04 -9.3668061E-04  2.7553259E-04 -9.4785049E-05  2.2655816E-05
    3  1.6764792E+04 -2.4676600E-03  7.2033597E-04 -2.4915197E-04  5.9783087E-05
    4  4.4297298E+03 -5.6457401E-03  1.6820242E-03 -5.7817089E-04  1.3803164E-04
    5  1.3719876E+03 -1.1458010E-02  3.4273519E-03 -1.1915725E-03  2.8646091E-04
    6  4.7548807E+02 -1.9850373E-02  6.4256611E-03 -2.2208261E-03  5.2965555E-04
    7  1.7930763E+02 -2.6676010E-02  9.5699952E-03 -3.4130259E-03  8.2528266E-04
    8  7.2404090E+01 -2.1746066E-02  1.1247373E-02 -4.0470406E-03  9.6472608E-04
    9  3.0658992E+01 -7.1606479E-03  3.8828318E-03 -1.6143855E-03  4.0894441E-04
   10  9.8369869E+00 -3.2283846E-04 -1.0044781E-02  5.1384696E-03 -1.3181049E-03
   11  3.9996028E+00  3.1729687E-05 -7.6504350E-03  5.9609937E-03 -1.5453814E-03
   12  1.0259115E+00 -5.2425280E-06 -3.6320039E-04 -3.6988320E-03  1.1460614E-03
   13  4.2611751E-01  1.8064006E-06  5.3475851E-05 -2.6669418E-03  1.5429041E-03
   14  6.3800218E-02 -1.8819878E-07 -5.0218509E-06 -4.0079093E-05 -1.0578491E-03
   15  2.6296127E-02  5.9966963E-08  1.6084731E-06  9.1486405E-06 -5.0022163E-04


                           2p-            3p-            4p-

    1  1.2365278E+03 -5.0168645E-04  1.6432772E-04 -3.4085137E-05
    2  2.7742916E+02 -2.0389693E-03  6.6858007E-04 -1.3727552E-04
    3  8.6513466E+01 -5.5580198E-03  1.8706145E-03 -3.8939233E-04
    4  3.1626222E+01 -1.0446600E-02  3.6222512E-03 -7.4525367E-04
    5  1.2500146E+01 -1.2255961E-02  4.5499541E-03 -9.6334520E-04
    6  5.1340941E+00 -6.9560970E-03  2.4346609E-03 -4.7609545E-04
    7  2.0076007E+00 -9.2176606E-04 -2.6686717E-03  6.0543349E-04
    8  8.3674119E-01  2.8908700E-05 -4.1544652E-03  1.1037914E-03
    9  3.3875523E-01 -5.8913868E-06 -1.6736978E-03  4.3643876E-04
   10  7.6537363E-02  1.9155427E-06 -5.5745071E-05 -1.1806187E-03
   11  2.6310657E-02  1.1589354E-07  6.1583939E-06 -7.7909889E-04


                           2p+            3p+            4p+

    1  1.2365278E+03 -4.6720802E-04  1.5299807E-04 -3.1802554E-05
    2  2.7742916E+02 -1.9647709E-03  6.4416059E-04 -1.3254109E-04
    3  8.6513466E+01 -5.4432075E-03  1.8310640E-03 -3.8185439E-04
    4  3.1626222E+01 -1.0336384E-02  3.5830062E-03 -7.3890132E-04
    5  1.2500146E+01 -1.2242303E-02  4.5403094E-03 -9.6250934E-04
    6  5.1340941E+00 -7.0417757E-03  2.4899095E-03 -4.9048214E-04
    7  2.0076007E+00 -9.6046736E-04 -2.6013624E-03  5.9256294E-04
    8  8.3674119E-01  2.7287471E-05 -4.1454998E-03  1.0981601E-03
    9  3.3875523E-01 -8.7426117E-06 -1.7020248E-03  4.5323445E-04
   10  7.6537363E-02  1.0882789E-06 -5.8779835E-05 -1.1670381E-03
   11  2.6310657E-02 -2.4135103E-07  6.6290774E-06 -7.8758237E-04





Spin-free Dirac-Hartree-Fock basis sets 
======================================= 




** K  39 **



  Large component functions
  -------------------------


                           1s             2s             3s             4s 

    1  5.2334680E+05  1.0111158E-04 -2.9306848E-05  9.6717061E-06 -1.8795566E-06
    2  6.7847693E+04  6.8990668E-04 -2.0135844E-04  6.6233911E-05 -1.2815165E-05
    3  1.4100757E+04  3.5608321E-03 -1.0328349E-03  3.4175732E-04 -6.6607647E-05
    4  3.7478800E+03  1.5003513E-02 -4.4401690E-03  1.4586169E-03 -2.8139530E-04
    5  1.1659973E+03  5.3086470E-02 -1.5794886E-02  5.2565774E-03 -1.0283487E-03
    6  4.0546504E+02  1.5277369E-01 -4.9286487E-02  1.6268663E-02 -3.1273459E-03
    7  1.5327488E+02  3.2583488E-01 -1.1716517E-01  4.0052477E-02 -7.9085899E-03
    8  6.2013104E+01  4.0033774E-01 -2.1033353E-01  7.2109522E-02 -1.3730917E-02
    9  2.6346561E+01  1.8739129E-01 -9.5315126E-02  3.8904017E-02 -8.4291840E-03
   10  8.5501888E+00  1.3471452E-02  5.2120180E-01 -2.5479219E-01  5.3803425E-02
   11  3.4404257E+00 -1.7331103E-03  5.9313710E-01 -4.3878411E-01  8.8030817E-02
   12  8.3086467E-01  5.0852557E-04  4.8970446E-02  6.0901311E-01 -1.3640313E-01
   13  3.2554111E-01 -2.6723221E-04 -1.0904949E-02  6.0750541E-01 -3.0595713E-01
   14  3.6501757E-02  7.4559763E-05  2.8969441E-03  2.2082767E-02  6.6155386E-01
   15  1.7382646E-02 -4.3967474E-05 -1.6948867E-03 -1.0307731E-02  4.4365199E-01


                           2p             3p             4p 

    1  1.0361774E+03  1.9795873E-03 -6.0678758E-04  8.5530220E-05
    2  2.3414234E+02  1.6119679E-02 -4.9412332E-03  6.9232565E-04
    3  7.3176558E+01  7.7472691E-02 -2.4408926E-02  3.4497325E-03
    4  2.6745090E+01  2.3641969E-01 -7.6509358E-02  1.0739191E-02
    5  1.0533561E+01  4.3064570E-01 -1.4948013E-01  2.1374818E-02
    6  4.2968082E+00  3.7026414E-01 -1.1893519E-01  1.6127993E-02
    7  1.6226055E+00  7.2874036E-02  2.4078085E-01 -3.6946324E-02
    8  6.4932035E-01 -4.3709229E-03  5.5745589E-01 -9.2680000E-02
    9  2.4610790E-01  1.7693308E-03  3.5323246E-01 -7.3404656E-02
   10  4.0002059E-02 -4.0102321E-04  1.9814209E-02  4.9475389E-01
   11  1.4581071E-02  1.8458423E-04 -6.3014155E-03  5.9445973E-01



  Pseudo-large component functions
  --------------------------------


                           1s             2s             3s             4s 

    1  5.2334680E+05  6.1112436E-05 -1.7645760E-05  5.8245740E-06 -1.1326265E-06
    2  6.7847693E+04  5.6713815E-04 -1.6495060E-04  5.4216243E-05 -1.0484600E-05
    3  1.4100757E+04  3.2609476E-03 -9.4136606E-04  3.1143147E-04 -6.0713704E-05
    4  3.7478800E+03  1.4412567E-02 -4.2476333E-03  1.3945261E-03 -2.6896238E-04
    5  1.1659973E+03  5.2162269E-02 -1.5452875E-02  5.1411453E-03 -1.0058544E-03
    6  4.0546504E+02  1.5181153E-01 -4.8792125E-02  1.6098353E-02 -3.0942350E-03
    7  1.5327488E+02  3.2558913E-01 -1.1666585E-01  3.9870213E-02 -7.8726753E-03
    8  6.2013104E+01  4.0111327E-01 -2.1007667E-01  7.2001034E-02 -1.3709667E-02
    9  2.6346561E+01  1.8795725E-01 -9.5488441E-02  3.8972464E-02 -8.4422816E-03
   10  8.5501888E+00  1.3512009E-02  5.2106385E-01 -2.5463387E-01  5.3768849E-02
   11  3.4404257E+00 -1.7392899E-03  5.9333386E-01 -4.3880036E-01  8.8033940E-02
   12  8.3086467E-01  5.1001290E-04  4.8969935E-02  6.0899331E-01 -1.3639281E-01
   13  3.2554111E-01 -2.6785790E-04 -1.0895939E-02  6.0753182E-01 -3.0595954E-01
   14  3.6501757E-02  7.4610593E-05  2.8880736E-03  2.2079379E-02  6.6155301E-01
   15  1.7382646E-02 -4.3935450E-05 -1.6867794E-03 -1.0304430E-02  4.4365327E-01


                           2p             3p             4p 

    1  1.0361774E+03  1.8367122E-03 -5.6300313E-04  7.9374436E-05
    2  2.3414234E+02  1.5861258E-02 -4.8606067E-03  6.8098473E-04
    3  7.3176558E+01  7.7019908E-02 -2.4261883E-02  3.4289740E-03
    4  2.6745090E+01  2.3598054E-01 -7.6354998E-02  1.0717340E-02
    5  1.0533561E+01  4.3032847E-01 -1.4935649E-01  2.1357126E-02
    6  4.2968082E+00  3.7014178E-01 -1.1890077E-01  1.6123482E-02
    7  1.6226055E+00  7.2699691E-02  2.4078572E-01 -3.6945999E-02
    8  6.4932035E-01 -4.4717497E-03  5.5746552E-01 -9.2680063E-02
    9  2.4610790E-01  1.6123304E-03  3.5325538E-01 -7.3407515E-02
   10  4.0002059E-02 -5.3701435E-04  1.9828879E-02  4.9474954E-01
   11  1.4581071E-02  1.4424782E-04 -6.2971908E-03  5.9445909E-01



  Foldy-Wouthuysen functions
  --------------------------


                           1s             2s             3s             4s 

    1  5.2334680E+05  1.4985761E-04 -4.2657469E-05  1.4095677E-05 -2.7776406E-06
    2  6.7847693E+04  7.5447619E-04 -2.1791090E-04  7.1684975E-05 -1.3710883E-05
    3  1.4100757E+04  3.6561280E-03 -1.0451358E-03  3.4596620E-04 -6.7803777E-05
    4  3.7478800E+03  1.5321611E-02 -4.5187412E-03  1.4841032E-03 -2.8559322E-04
    5  1.1659973E+03  5.3883169E-02 -1.5989551E-02  5.3221442E-03 -1.0422510E-03
    6  4.0546504E+02  1.5399410E-01 -4.9675053E-02  1.6391991E-02 -3.1491053E-03
    7  1.5327488E+02  3.2690688E-01 -1.1756830E-01  4.0198666E-02 -7.9398368E-03
    8  6.2013104E+01  4.0046488E-01 -2.1069303E-01  7.2243280E-02 -1.3754705E-02
    9  2.6346561E+01  1.8708358E-01 -9.5126950E-02  3.8853277E-02 -8.4216103E-03
   10  8.5501888E+00  1.3419800E-02  5.2143725E-01 -2.5491944E-01  5.3832015E-02
   11  3.4404257E+00 -1.7524456E-03  5.9311490E-01 -4.3879222E-01  8.8031371E-02
   12  8.3086467E-01  5.1192871E-04  4.8948880E-02  6.0905799E-01 -1.3641273E-01
   13  3.2554111E-01 -2.6905515E-04 -1.0904508E-02  6.0749653E-01 -3.0595730E-01
   14  3.6501757E-02  7.4791840E-05  2.8973480E-03  2.2082588E-02  6.6155593E-01
   15  1.7382646E-02 -4.4209311E-05 -1.6950032E-03 -1.0308408E-02  4.4365138E-01


                           2p             3p             4p 

    1  1.0361774E+03  1.9965800E-03 -6.1178783E-04  8.6243948E-05
    2  2.3414234E+02  1.6191694E-02 -4.9625028E-03  6.9528339E-04
    3  7.3176558E+01  7.7636427E-02 -2.4460250E-02  3.4569985E-03
    4  2.6745090E+01  2.3662819E-01 -7.6577467E-02  1.0748747E-02
    5  1.0533561E+01  4.3076998E-01 -1.4953091E-01  2.1382245E-02
    6  4.2968082E+00  3.7026286E-01 -1.1893661E-01  1.6127996E-02
    7  1.6226055E+00  7.2858825E-02  2.4080792E-01 -3.6950113E-02
    8  6.4932035E-01 -4.3714373E-03  5.5746479E-01 -9.2681980E-02
    9  2.4610790E-01  1.7692453E-03  3.5323081E-01 -7.3404614E-02
   10  4.0002059E-02 -4.0102153E-04  1.9813879E-02  4.9475495E-01
   11  1.4581071E-02  1.8458558E-04 -6.3014365E-03  5.9445968E-01




** Ca 40 **



  Large component functions
  -------------------------


                           1s             2s             3s             4s 

    1  6.3429403E+05  9.7059577E-05 -2.8458394E-05  9.8231354E-06 -2.3534083E-06
    2  8.1314341E+04  6.4977125E-04 -1.9185610E-04  6.6052278E-05 -1.5792693E-05
    3  1.6764792E+04  3.3353653E-03 -9.7875963E-04  3.3862583E-04 -8.1242319E-05
    4  4.4297298E+03  1.4058396E-02 -4.2077029E-03  1.4472900E-03 -3.4558101E-04
    5  1.3719876E+03  4.9956742E-02 -1.5015689E-02  5.2224198E-03 -1.2554733E-03
    6  4.7548807E+02  1.4512978E-01 -4.7177768E-02  1.6313657E-02 -3.8910646E-03
    7  1.7930763E+02  3.1556888E-01 -1.1365735E-01  4.0548354E-02 -9.8048907E-03
    8  7.2404090E+01  4.0356918E-01 -2.0947367E-01  7.5398027E-02 -1.7973886E-02
    9  3.0658992E+01  2.0395333E-01 -1.1077512E-01  4.6059074E-02 -1.1668379E-02
   10  9.8369869E+00  1.6232162E-02  5.0695096E-01 -2.5944182E-01  6.6553706E-02
   11  3.9996028E+00 -2.5009415E-03  6.0508082E-01 -4.7162297E-01  1.2226764E-01
   12  1.0259115E+00  8.1642894E-04  5.6741591E-02  5.7788078E-01 -1.7906052E-01
   13  4.2611751E-01 -4.3676594E-04 -1.2975942E-02  6.4643849E-01 -3.7399957E-01
   14  6.3800218E-02  1.1781492E-04  3.1574656E-03  2.5109436E-02  6.6269443E-01
   15  2.6296127E-02 -5.8593396E-05 -1.5793281E-03 -8.9294757E-03  4.8811704E-01


                           2p             3p             4p 

    1  1.2365278E+03  1.8212203E-03 -5.9646566E-04  1.2384652E-04
    2  2.7742916E+02  1.4921190E-02 -4.8938301E-03  1.0063425E-03
    3  8.6513466E+01  7.2731958E-02 -2.4476086E-02  5.1010599E-03
    4  3.1626222E+01  2.2658421E-01 -7.8565761E-02  1.6189844E-02
    5  1.2500146E+01  4.2494456E-01 -1.5767015E-01  3.3410396E-02
    6  5.1340941E+00  3.7951743E-01 -1.3374461E-01  2.6282392E-02
    7  2.0076007E+00  8.2155323E-02  2.2696566E-01 -5.1631934E-02
    8  8.3674119E-01 -3.6161051E-03  5.5587458E-01 -1.4739931E-01
    9  3.3875523E-01  1.8103798E-03  3.5641355E-01 -9.4268677E-02
   10  7.6537363E-02 -4.7337165E-04  2.5574784E-02  5.1905821E-01
   11  2.6310657E-02  1.7894493E-04 -4.8985661E-03  5.9299848E-01



  Pseudo-large component functions
  --------------------------------


                           1s             2s             3s             4s 

    1  6.3429403E+05  5.5220499E-05 -1.6125581E-05  5.5668896E-06 -1.3341052E-06
    2  8.1314341E+04  5.1977136E-04 -1.5289531E-04  5.2596887E-05 -1.2571765E-05
    3  1.6764792E+04  3.0157173E-03 -8.8032043E-04  3.0448722E-04 -7.3059992E-05
    4  4.4297298E+03  1.3422600E-02 -3.9989724E-03  1.3745843E-03 -3.2816334E-04
    5  1.3719876E+03  4.8948403E-02 -1.4641597E-02  5.0903695E-03 -1.2237447E-03
    6  4.7548807E+02  1.4404672E-01 -4.6628668E-02  1.6115683E-02 -3.8434732E-03
    7  1.7930763E+02  3.1522897E-01 -1.1308829E-01  4.0331528E-02 -9.7522452E-03
    8  7.2404090E+01  4.0439269E-01 -2.0915821E-01  7.5259326E-02 -1.7940007E-02
    9  3.0658992E+01  2.0463282E-01 -1.1096089E-01  4.6134759E-02 -1.1686486E-02
   10  9.8369869E+00  1.6287484E-02  5.0677616E-01 -2.5924387E-01  6.6500114E-02
   11  3.9996028E+00 -2.5104471E-03  6.0531321E-01 -4.7164282E-01  1.2227149E-01
   12  1.0259115E+00  8.1899081E-04  5.6739093E-02  5.7785267E-01 -1.7904167E-01
   13  4.2611751E-01 -4.3786941E-04 -1.2962209E-02  6.4647312E-01 -3.7400346E-01
   14  6.3800218E-02  1.1789628E-04  3.1458662E-03  2.5107023E-02  6.6269340E-01
   15  2.6296127E-02 -5.8514021E-05 -1.5694783E-03 -8.9269771E-03  4.8811874E-01


                           2p             3p             4p 

    1  1.2365278E+03  1.6680745E-03 -5.4629472E-04  1.1347250E-04
    2  2.7742916E+02  1.4638672E-02 -4.7995941E-03  9.8684801E-04
    3  8.6513466E+01  7.2230508E-02 -2.4301996E-02  5.0648631E-03
    4  3.1626222E+01  2.2608143E-01 -7.8376477E-02  1.6150357E-02
    5  1.2500146E+01  4.2457535E-01 -1.5751571E-01  3.3377682E-02
    6  5.1340941E+00  3.7937950E-01 -1.3370112E-01  2.6274167E-02
    7  2.0076007E+00  8.1965681E-02  2.2696814E-01 -5.1630092E-02
    8  8.3674119E-01 -3.7291062E-03  5.5588467E-01 -1.4739802E-01
    9  3.3875523E-01  1.6413322E-03  3.5644080E-01 -9.4274165E-02
   10  7.6537363E-02 -6.0406637E-04  2.5588874E-02  5.1905118E-01
   11  2.6310657E-02  9.2612678E-05 -4.8894554E-03  5.9299585E-01



  Foldy-Wouthuysen functions
  --------------------------


                           1s             2s             3s             4s 

    1  6.3429403E+05  1.5150038E-04 -4.3760987E-05  1.5097608E-05 -3.6492969E-06
    2  8.1314341E+04  7.3292158E-04 -2.1434933E-04  7.3913908E-05 -1.7535016E-05
    3  1.6764792E+04  3.4550961E-03 -9.9874105E-04  3.4541445E-04 -8.3177789E-05
    4  4.4297298E+03  1.4399896E-02 -4.2931873E-03  1.4769095E-03 -3.5204143E-04
    5  1.3719876E+03  5.0803414E-02 -1.5224814E-02  5.2951411E-03 -1.2739628E-03
    6  4.7548807E+02  1.4646291E-01 -4.7602674E-02  1.6455998E-02 -3.9227485E-03
    7  1.7930763E+02  3.1679094E-01 -1.1411204E-01  4.0718267E-02 -9.8486539E-03
    8  7.2404090E+01  4.0377219E-01 -2.0989742E-01  7.5566210E-02 -1.8012544E-02
    9  3.0658992E+01  2.0360734E-01 -1.1058103E-01  4.6003238E-02 -1.1657223E-02
   10  9.8369869E+00  1.6165915E-02  5.0722742E-01 -2.5959369E-01  6.6595075E-02
   11  3.9996028E+00 -2.5238791E-03  6.0505937E-01 -4.7163870E-01  1.2227133E-01
   12  1.0259115E+00  8.2103454E-04  5.6714573E-02  5.7793889E-01 -1.7907754E-01
   13  4.2611751E-01 -4.3926685E-04 -1.2975663E-02  6.4642779E-01 -3.7399929E-01
   14  6.3800218E-02  1.1808315E-04  3.1582146E-03  2.5108254E-02  6.6269795E-01
   15  2.6296127E-02 -5.8862950E-05 -1.5795808E-03 -8.9299218E-03  4.8811616E-01


                           2p             3p             4p 

    1  1.2365278E+03  1.8390673E-03 -6.0202917E-04  1.2505744E-04
    2  2.7742916E+02  1.4997500E-02 -4.9179450E-03  1.0111730E-03
    3  8.6513466E+01  7.2911023E-02 -2.4535839E-02  5.1136658E-03
    4  3.1626222E+01  2.2682101E-01 -7.8648820E-02  1.6206781E-02
    5  1.2500146E+01  4.2509477E-01 -1.5773478E-01  3.3424657E-02
    6  5.1340941E+00  3.7952009E-01 -1.3374916E-01  2.6282714E-02
    7  2.0076007E+00  8.2136003E-02  2.2699992E-01 -5.1638850E-02
    8  8.3674119E-01 -3.6169762E-03  5.5588715E-01 -1.4740402E-01
    9  3.3875523E-01  1.8102351E-03  3.5641125E-01 -9.4268044E-02
   10  7.6537363E-02 -4.7336318E-04  2.5574093E-02  5.1906031E-01
   11  2.6310657E-02  1.7894562E-04 -4.8985831E-03  5.9299839E-01




Exponents of correlating functions
----------------------------------

        d              d               d      

K    9.4857473E-01   1.0000000E+42   1.3380419E+01
Ca   1.1782074E+00   1.3208113E-01   1.5219489E+01




Exponents of 4s4p polarizing functions
--------------------------------------

           s               p               d

K    1.3679858E-01   1.0341923E-01   3.2608747E-01
Ca   1.9001330E-01   1.5105692E-01   4.6015833E-01
