5s-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, p, and d sets separately, on the total energy of the ground state * Optimization of 2 functions for the 5p of Rb followed by reoptimization of the functions for the 3p-4p outer antinodes with the 5p functions included and held fixed, on the total energy of the 5p1 configuration * Optimization of 2 functions for the 5p of Sr along with reoptimization of the functions for the 3p-4p outer antinodes, on the total energy of the 5p2 configuration * Addition of the 4p-correlating d function and reoptimization of the remainder. 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 4s4p and 3d shells were optimized in SDCI calculations with excitations out of these shells coupled to J=0. Only the higher angular functions were included in the correlating space (1d and 1f). * The correlating d function for the 5s in Sr was optimized in MR-SDCI calculations with the 5s and 5p orbitals in the active space. The functions for 4p dipole polarization were generated as follows: * A polarizing s function was optimized on the polarizability of the 4p shell with 4p -> ns excitations in the perturbing space. The uncontracted SCF s function (see below) for the 4s was included and its exponent was held fixed. * The ratio of the dipole polarizing s exponent to the outer SCF s exponent for the 4s (3rd exponent) was applied to the outer p exponent for the 4p (3rd exponent) to generate a p function. * A polarizing d function was optimized on the polarizability of the 4p shell with 4p -> nd excitations in the perturbing space. The 4p correlating d function was included and its exponent was held fixed. The contractions are taken from SCF calculations on a weighted average of the 5s^n and 5p^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 4s4p polarizing functions 4. Exponents of correlating functions, valence (d) and core (f). Basis set construction. ---------------------- For the s elements, the outer core (n-1)s and (n-1)p must be included in the valence. For Sr, the valence np is considered an occupied orbital and is correlated; hence there is an extra correlating d function for Sr. 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 1st d primitive from the SCF set (correlating d for 4p) Valence correlating d function for Sr (HF + 2s2p1d/2d valence) 2. Core 3d correlation. To basis set 1, add the following: 5th s primitive from the SCF set 5th p primitive from the SCF set 2nd d primitive from the SCF set core correlating 1f function. (HF + 2s2p1d/2d valence + 1s1p1d1f core) 3. Outer core (4s4p) polarization. To any of the above basis sets, add the 1s1p1d polarizing set. Dirac-Hartree-Fock basis sets ============================= ** Rb 85 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 2.1963526E+07 3.0141861E-05 -9.8322150E-06 3.9947849E-06 -1.3509328E-06 2.8566058E-07 2 2.9518527E+06 1.2272694E-04 -4.0168659E-05 1.6340286E-05 -5.5236840E-06 1.1670434E-06 3 5.8741824E+05 4.4383775E-04 -1.4578634E-04 5.9251363E-05 -2.0047156E-05 4.2417600E-06 4 1.4602163E+05 1.5304797E-03 -5.0530214E-04 2.0595287E-04 -6.9599565E-05 1.4692556E-05 5 4.2459382E+04 5.0731463E-03 -1.6823684E-03 6.8391654E-04 -2.3158367E-04 4.9054713E-05 6 1.3881722E+04 1.5905766E-02 -5.3307427E-03 2.1795771E-03 -7.3628559E-04 1.5524166E-04 7 4.9724483E+03 4.6115873E-02 -1.5744518E-02 6.4165548E-03 -2.1758579E-03 4.6159434E-04 8 1.9156135E+03 1.1868191E-01 -4.2585916E-02 1.7601348E-02 -5.9488964E-03 1.2522865E-03 9 7.8249450E+02 2.5128462E-01 -9.9960352E-02 4.1497833E-02 -1.4139468E-02 3.0081859E-03 10 3.3493424E+02 3.7231521E-01 -1.8713151E-01 8.1460592E-02 -2.7677477E-02 5.8056885E-03 11 1.4758992E+02 2.8286728E-01 -1.9494173E-01 8.7454664E-02 -3.0506225E-02 6.5938391E-03 12 6.0341278E+01 5.6289746E-02 1.5524873E-01 -8.1514633E-02 3.0120071E-02 -6.8086200E-03 13 2.9164451E+01 -6.3512486E-03 6.0546332E-01 -4.7418907E-01 1.7522756E-01 -3.6474203E-02 14 1.3893416E+01 2.9183569E-03 3.7881655E-01 -3.4164712E-01 1.4067673E-01 -3.2079311E-02 15 5.3453414E+00 -1.1697719E-03 3.5637415E-02 6.4517732E-01 -3.4311682E-01 8.0082130E-02 16 2.3927260E+00 4.6731716E-04 -3.1003858E-03 6.4671295E-01 -5.3424598E-01 1.1949056E-01 17 6.1062235E-01 -1.4936469E-04 8.8670908E-04 3.8472125E-02 6.9589663E-01 -1.8304516E-01 18 2.5156572E-01 7.0604654E-05 -4.4416361E-04 -8.6471238E-03 5.7211915E-01 -3.2393612E-01 19 3.1822407E-02 -1.9567177E-05 1.1559991E-04 2.0786588E-03 1.5264755E-02 7.5322888E-01 20 1.4512236E-02 1.0923048E-05 -6.4420104E-05 -1.1466027E-03 -6.2091442E-03 3.7157667E-01 2p- 3p- 4p- 5p- 1 1.7384988E+04 9.4767344E-04 -3.9181302E-04 1.1704627E-04 -1.7793592E-05 2 3.1303841E+03 4.7785790E-03 -1.9907283E-03 5.9854630E-04 -9.1055519E-05 3 8.7704862E+02 2.3033397E-02 -9.6547309E-03 2.8792949E-03 -4.3758706E-04 4 3.0382294E+02 8.9094579E-02 -3.8577560E-02 1.1692714E-02 -1.7799569E-03 5 1.1928269E+02 2.4763754E-01 -1.1167679E-01 3.3541164E-02 -5.0989758E-03 6 5.0439884E+01 4.2200235E-01 -2.0654848E-01 6.4379599E-02 -9.8224739E-03 7 2.2405674E+01 3.3242918E-01 -1.1594327E-01 2.9847602E-02 -4.4640183E-03 8 9.5881259E+00 7.2618259E-02 3.3436601E-01 -1.2238366E-01 1.8796228E-02 9 4.2188963E+00 -1.2421915E-03 5.7796232E-01 -2.6337453E-01 4.1368564E-02 10 1.8615779E+00 1.7937328E-03 2.2925415E-01 -5.1997132E-03 -1.0709226E-03 11 6.5124940E-01 -5.2230208E-04 1.0111323E-02 6.0106604E-01 -1.0463306E-01 12 2.3130827E-01 1.7370711E-04 -2.4237565E-04 5.0059447E-01 -1.1672914E-01 13 3.3587806E-02 -4.3318618E-05 3.9849533E-05 3.1283539E-02 5.1743994E-01 14 1.2931333E-02 2.1740134E-05 -2.1931777E-05 -1.1337211E-02 5.6879683E-01 2p+ 3p+ 4p+ 5p+ 1 1.7384988E+04 2.4506797E-04 -1.0151178E-04 3.0071649E-05 -4.6505922E-06 2 3.1303841E+03 2.9079777E-03 -1.2157316E-03 3.6479619E-04 -5.6557493E-05 3 8.7704862E+02 1.8672310E-02 -7.8379356E-03 2.3254576E-03 -3.5965170E-04 4 3.0382294E+02 8.0529298E-02 -3.4905020E-02 1.0535722E-02 -1.6342569E-03 5 1.1928269E+02 2.3642331E-01 -1.0669568E-01 3.1905203E-02 -4.9351652E-03 6 5.0439884E+01 4.1957127E-01 -2.0567986E-01 6.3766326E-02 -9.9188095E-03 7 2.2405674E+01 3.4643874E-01 -1.3089650E-01 3.4939236E-02 -5.3093829E-03 8 9.5881259E+00 8.1136315E-02 3.1228071E-01 -1.1359464E-01 1.7665977E-02 9 4.2188963E+00 -1.3499351E-03 5.8312590E-01 -2.6209856E-01 4.2090982E-02 10 1.8615779E+00 2.0769837E-03 2.4746592E-01 -2.5985205E-02 2.0165417E-03 11 6.5124940E-01 -6.1906455E-04 1.2530668E-02 5.8089348E-01 -1.0119281E-01 12 2.3130827E-01 2.0693049E-04 -4.7053917E-04 5.2679287E-01 -1.2647926E-01 13 3.3587806E-02 -5.1685566E-05 9.0752069E-05 3.8107155E-02 4.9646272E-01 14 1.2931333E-02 2.5940354E-05 -4.7603874E-05 -1.4015479E-02 5.8983294E-01 3d- 1 3.9234631E+02 2.5084768E-03 2 1.1546872E+02 1.9867137E-02 3 4.3376715E+01 8.5892187E-02 4 1.8180756E+01 2.3211537E-01 5 7.9657036E+00 3.8202753E-01 6 3.4816078E+00 3.7881154E-01 7 1.4491999E+00 1.6880252E-01 8 4.3130827E-01 1.2898098E-02 3d+ 1 3.9234631E+02 2.2456315E-03 2 1.1546872E+02 1.9040348E-02 3 4.3376715E+01 8.4032814E-02 4 1.8180756E+01 2.2934329E-01 5 7.9657036E+00 3.8041066E-01 6 3.4816078E+00 3.8119766E-01 7 1.4491999E+00 1.7257170E-01 8 4.3130827E-01 1.3508418E-02 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 2.1963526E+07 -9.1617321E-05 2.9815118E-05 -1.2102494E-05 4.0940692E-06 -8.6627964E-07 2 2.9518527E+06 -3.4382266E-04 1.1197512E-04 -4.5550935E-05 1.5390386E-05 -3.2493434E-06 3 5.8741824E+05 -9.5278411E-04 3.1017399E-04 -1.2583424E-04 4.2583474E-05 -9.0162877E-06 4 1.4602163E+05 -2.3126543E-03 7.5444876E-04 -3.0719049E-04 1.0375125E-04 -2.1888401E-05 5 4.2459382E+04 -5.0830059E-03 1.6611274E-03 -6.7371012E-04 2.2811765E-04 -4.8341443E-05 6 1.3881722E+04 -1.0289483E-02 3.3947124E-03 -1.3856064E-03 4.6783105E-04 -9.8602249E-05 7 4.9724483E+03 -1.9155439E-02 6.4357947E-03 -2.6169106E-03 8.8722328E-04 -1.8825705E-04 8 1.9156135E+03 -3.1855108E-02 1.1255258E-02 -4.6435050E-03 1.5687776E-03 -3.3017514E-04 9 7.8249450E+02 -4.4090191E-02 1.7288220E-02 -7.1639327E-03 2.4404082E-03 -5.1923509E-04 10 3.3493424E+02 -4.3267971E-02 2.1461948E-02 -9.3288910E-03 3.1687822E-03 -6.6463887E-04 11 1.4758992E+02 -2.1956786E-02 1.4979879E-02 -6.7165602E-03 2.3425959E-03 -5.0631255E-04 12 6.0341278E+01 -2.8007562E-03 -7.5648306E-03 3.9579516E-03 -1.4623318E-03 3.3073366E-04 13 2.9164451E+01 2.1994809E-04 -2.0677504E-02 1.6165688E-02 -5.9722568E-03 1.2430987E-03 14 1.3893416E+01 -6.9663250E-05 -8.9365510E-03 8.0528336E-03 -3.3157972E-03 7.5607179E-04 15 5.3453414E+00 1.7302268E-05 -5.2223908E-04 -9.4246120E-03 5.0107733E-03 -1.1694709E-03 16 2.3927260E+00 -4.6216359E-06 3.0646523E-05 -6.3239863E-03 5.2228949E-03 -1.1681651E-03 17 6.1062235E-01 7.4352286E-07 -4.4724541E-06 -1.8993320E-04 -3.4365321E-03 9.0389562E-04 18 2.5156572E-01 -2.2469927E-07 1.4498054E-06 2.7365860E-05 -1.8135243E-03 1.0267965E-03 19 3.1822407E-02 2.1785592E-08 -1.4021659E-07 -2.3313230E-06 -1.7207588E-05 -8.4915887E-04 20 1.4512236E-02 -8.0915964E-09 5.4689023E-08 8.6581426E-07 4.7262137E-06 -2.8288711E-04 2p- 3p- 4p- 5p- 1 1.7384988E+04 -3.3017413E-04 1.3652703E-04 -4.0660457E-05 6.1790727E-06 2 3.1303841E+03 -1.5319065E-03 6.3913579E-04 -1.9249220E-04 2.9288836E-05 3 8.7704862E+02 -4.9337747E-03 2.0679289E-03 -6.1632450E-04 9.3660410E-05 4 3.0382294E+02 -1.2127813E-02 5.2527293E-03 -1.5925370E-03 2.4243616E-04 5 1.1928269E+02 -2.1683344E-02 9.7818388E-03 -2.9376432E-03 4.4657922E-04 6 5.0439884E+01 -2.4258812E-02 1.1884359E-02 -3.7049982E-03 5.6528593E-04 7 2.2405674E+01 -1.2746419E-02 4.4555604E-03 -1.1472258E-03 1.7157816E-04 8 9.5881259E+00 -1.7771917E-03 -8.4505644E-03 3.0915980E-03 -4.7480869E-04 9 4.2188963E+00 4.9161714E-05 -9.6887213E-03 4.4140023E-03 -6.9330410E-04 10 1.8615779E+00 -3.8877391E-07 -2.5540515E-03 5.9124915E-05 1.1721842E-05 11 6.5124940E-01 1.2742867E-05 -6.7337800E-05 -3.9567511E-03 6.8879334E-04 12 2.3130827E-01 4.9435347E-06 5.0859908E-07 -1.9639177E-03 4.5797739E-04 13 3.3587806E-02 2.3092795E-06 -2.3891632E-07 -4.6619575E-05 -7.7371533E-04 14 1.2931333E-02 1.6082819E-07 6.4160563E-09 1.0530314E-05 -5.2771521E-04 2p+ 3p+ 4p+ 5p+ 1 1.7384988E+04 -2.1968586E-04 9.0772538E-05 -2.6856972E-05 4.1525618E-06 2 3.1303841E+03 -1.2347969E-03 5.1522492E-04 -1.5461176E-04 2.3972109E-05 3 8.7704862E+02 -4.3760733E-03 1.8331167E-03 -5.4363153E-04 8.4072868E-05 4 3.0382294E+02 -1.1309208E-02 4.8932079E-03 -1.4767080E-03 2.2906051E-04 5 1.1928269E+02 -2.0976266E-02 9.4517388E-03 -2.8256709E-03 4.3707181E-04 6 5.0439884E+01 -2.4295518E-02 1.1895382E-02 -3.6873762E-03 5.7356516E-04 7 2.2405674E+01 -1.3393297E-02 5.0592107E-03 -1.3508909E-03 2.0529228E-04 8 9.5881259E+00 -2.0526948E-03 -7.8846628E-03 2.8675129E-03 -4.4594107E-04 9 4.2188963E+00 2.2572556E-05 -9.7725212E-03 4.3917132E-03 -7.0526797E-04 10 1.8615779E+00 -2.3099862E-05 -2.7552689E-03 2.8947797E-04 -2.2487703E-05 11 6.5124940E-01 4.0627782E-06 -8.2521882E-05 -3.8245756E-03 6.6624056E-04 12 2.3130827E-01 -8.0641161E-07 1.8475569E-06 -2.0671023E-03 4.9628977E-04 13 3.3587806E-02 7.5994324E-08 -1.3587237E-07 -5.6979759E-05 -7.4232948E-04 14 1.2931333E-02 -2.3400354E-08 4.4246765E-08 1.3003115E-05 -5.4723217E-04 3d- 1 3.9234631E+02 -4.4379392E-04 2 1.1546872E+02 -2.0197490E-03 3 4.3376715E+01 -5.4191738E-03 4 1.8180756E+01 -9.5264906E-03 5 7.9657036E+00 -1.0394570E-02 6 3.4816078E+00 -6.8188484E-03 7 1.4491999E+00 -1.9597950E-03 8 4.3130827E-01 -8.1127728E-05 3d+ 1 3.9234631E+02 -4.2056811E-04 2 1.1546872E+02 -1.9606426E-03 3 4.3376715E+01 -5.3274039E-03 4 1.8180756E+01 -9.4313468E-03 5 7.9657036E+00 -1.0361803E-02 6 3.4816078E+00 -6.8662624E-03 7 1.4491999E+00 -2.0056650E-03 8 4.3130827E-01 -8.5647259E-05 ** Sr 88 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 2.3304046E+07 3.1415558E-05 -1.0291674E-05 4.2187807E-06 -1.5000630E-06 3.8777646E-07 2 3.1782044E+06 1.2594629E-04 -4.1397302E-05 1.6990111E-05 -6.0394900E-06 1.5607279E-06 3 6.3676920E+05 4.4831931E-04 -1.4792105E-04 6.0658904E-05 -2.1577183E-05 5.5793621E-06 4 1.5872328E+05 1.5240985E-03 -5.0543632E-04 2.0784586E-04 -7.3871245E-05 1.9083576E-05 5 4.6189239E+04 4.9984443E-03 -1.6658125E-03 6.8332773E-04 -2.4323142E-04 6.2923880E-05 6 1.5098201E+04 1.5566853E-02 -5.2404809E-03 2.1618052E-03 -7.6818849E-04 1.9835588E-04 7 5.4046088E+03 4.4986883E-02 -1.5430816E-02 6.3457828E-03 -2.2616172E-03 5.8547979E-04 8 2.0802477E+03 1.1584283E-01 -4.1677612E-02 1.7376700E-02 -6.1794539E-03 1.5947537E-03 9 8.4893158E+02 2.4655554E-01 -9.8182212E-02 4.1117527E-02 -1.4719896E-02 3.8162451E-03 10 3.6302331E+02 3.7034400E-01 -1.8495373E-01 8.1142245E-02 -2.9029030E-02 7.4856009E-03 11 1.5990982E+02 2.8894360E-01 -1.9886831E-01 8.9962822E-02 -3.2906898E-02 8.5979109E-03 12 6.6162537E+01 6.0770873E-02 1.3452835E-01 -7.0630842E-02 2.7331768E-02 -7.3289107E-03 13 3.1927432E+01 -6.0032372E-03 6.0009857E-01 -4.6783228E-01 1.8263488E-01 -4.7313884E-02 14 1.5177362E+01 2.8872975E-03 3.9881439E-01 -3.6871155E-01 1.5885224E-01 -4.2967699E-02 15 5.8390621E+00 -1.1982934E-03 4.0022798E-02 6.2729342E-01 -3.5161817E-01 9.8534324E-02 16 2.6491446E+00 5.0822225E-04 -3.9750069E-03 6.6466122E-01 -5.8561700E-01 1.6874187E-01 17 7.2394544E-01 -1.8361684E-04 1.2352241E-03 4.5488711E-02 6.7365336E-01 -2.4205577E-01 18 3.1836459E-01 9.3527348E-05 -6.5195641E-04 -1.0564743E-02 6.1375994E-01 -3.9748988E-01 19 5.5258273E-02 -2.6031762E-05 1.7178950E-04 2.4475733E-03 1.8860677E-02 6.8905615E-01 20 2.2976276E-02 1.2446700E-05 -8.1299820E-05 -1.1590646E-03 -6.0041054E-03 4.8839669E-01 2p- 3p- 4p- 5p- 1 2.0290585E+04 9.1071263E-04 -3.8098430E-04 1.2232175E-04 -2.7188485E-05 2 3.5964428E+03 4.4545990E-03 -1.8755584E-03 6.0556094E-04 -1.3454610E-04 3 9.9724739E+02 2.1223599E-02 -9.0011913E-03 2.8861896E-03 -6.4184562E-04 4 3.4330233E+02 8.2645857E-02 -3.6091374E-02 1.1744255E-02 -2.6100042E-03 5 1.3427862E+02 2.3469854E-01 -1.0690621E-01 3.4541463E-02 -7.6909650E-03 6 5.6676612E+01 4.1446712E-01 -2.0387057E-01 6.8154504E-02 -1.5161261E-02 7 2.5241144E+01 3.4675018E-01 -1.3594269E-01 3.9665253E-02 -8.8285069E-03 8 1.1054288E+01 8.5954407E-02 2.8779074E-01 -1.1467207E-01 2.6224734E-02 9 4.9610374E+00 6.0884509E-05 5.7623294E-01 -2.7953515E-01 6.3868357E-02 10 2.2411384E+00 1.8156766E-03 2.7385675E-01 -5.2405163E-02 1.0839403E-02 11 8.0823911E-01 -5.3905968E-04 1.7595934E-02 5.8504827E-01 -1.6104223E-01 12 3.0806178E-01 1.9857879E-04 -1.2354168E-03 5.2312071E-01 -1.7023350E-01 13 6.2278256E-02 -5.6163174E-05 2.6014506E-04 4.1140522E-02 5.4439325E-01 14 2.2269031E-02 2.4413825E-05 -1.2140709E-04 -9.8163069E-03 5.7248056E-01 2p+ 3p+ 4p+ 5p+ 1 2.0290585E+04 2.1338119E-04 -8.9542627E-05 2.8565909E-05 -6.4008039E-06 2 3.5964428E+03 2.5751121E-03 -1.0883861E-03 3.5122916E-04 -7.8700342E-05 3 9.9724739E+02 1.6831037E-02 -7.1527163E-03 2.2854656E-03 -5.1219230E-04 4 3.4330233E+02 7.3911569E-02 -3.2323545E-02 1.0490579E-02 -2.3516603E-03 5 1.3427862E+02 2.2280633E-01 -1.0159860E-01 3.2736518E-02 -7.3432757E-03 6 5.6676612E+01 4.1079937E-01 -2.0242891E-01 6.7413438E-02 -1.5136628E-02 7 2.5241144E+01 3.6073419E-01 -1.5045944E-01 4.5017944E-02 -1.0062391E-02 8 1.1054288E+01 9.5899143E-02 2.6421654E-01 -1.0500365E-01 2.4080511E-02 9 4.9610374E+00 2.7108567E-04 5.7801591E-01 -2.7685938E-01 6.4027191E-02 10 2.2411384E+00 2.0872015E-03 2.9418149E-01 -7.4596861E-02 1.5798189E-02 11 8.0823911E-01 -6.3622573E-04 2.1372374E-02 5.6215005E-01 -1.5329020E-01 12 3.0806178E-01 2.3571430E-04 -1.6798990E-03 5.4956853E-01 -1.8410091E-01 13 6.2278256E-02 -6.6823878E-05 3.7178659E-04 4.8967945E-02 5.1750989E-01 14 2.2269031E-02 2.9046207E-05 -1.7071654E-04 -1.1937798E-02 5.9941660E-01 3d- 1 4.3326765E+02 2.3995290E-03 2 1.2736529E+02 1.9098337E-02 3 4.7904690E+01 8.3482897E-02 4 2.0124370E+01 2.2871630E-01 5 8.8564817E+00 3.8192353E-01 6 3.9002770E+00 3.8114927E-01 7 1.6408028E+00 1.6795691E-01 8 4.9525124E-01 1.1834742E-02 3d+ 1 4.3326765E+02 2.1277029E-03 2 1.2736529E+02 1.8239748E-02 3 4.7904690E+01 8.1543658E-02 4 2.0124370E+01 2.2581929E-01 5 8.8564817E+00 3.8022266E-01 6 3.9002770E+00 3.8364990E-01 7 1.6408028E+00 1.7184262E-01 8 4.9525124E-01 1.2422276E-02 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 2.3304046E+07 -9.3074051E-05 3.0420856E-05 -1.2458504E-05 4.4308893E-06 -1.1457328E-06 2 3.1782044E+06 -3.4933089E-04 1.1424001E-04 -4.6885845E-05 1.6659654E-05 -4.3038407E-06 3 6.3676920E+05 -9.6506895E-04 3.1556101E-04 -1.2916482E-04 4.5950485E-05 -1.1884990E-05 4 1.5872328E+05 -2.3391893E-03 7.6619940E-04 -3.1474457E-04 1.1180533E-04 -2.8874875E-05 5 4.6189239E+04 -5.1375859E-03 1.6864061E-03 -6.9009492E-04 2.4561024E-04 -6.3549578E-05 6 1.5098201E+04 -1.0400376E-02 3.4440188E-03 -1.4181440E-03 5.0367580E-04 -1.3002995E-04 7 5.4046088E+03 -1.9378285E-02 6.5357618E-03 -2.6813196E-03 9.5537320E-04 -2.4733862E-04 8 2.0802477E+03 -3.2318525E-02 1.1439316E-02 -4.7601839E-03 1.6920994E-03 -4.3663618E-04 9 8.4893158E+02 -4.5017019E-02 1.7655414E-02 -7.3794061E-03 2.6411050E-03 -6.8472989E-04 10 3.6302331E+02 -4.4806911E-02 2.2066165E-02 -9.6655594E-03 3.4569057E-03 -8.9136856E-04 11 1.5990982E+02 -2.3357487E-02 1.5902361E-02 -7.1891011E-03 2.6292982E-03 -6.8695661E-04 12 6.6162537E+01 -3.1686139E-03 -6.8525033E-03 3.5829269E-03 -1.3862505E-03 3.7182098E-04 13 3.1927432E+01 2.1772718E-04 -2.1441411E-02 1.6683965E-02 -6.5113977E-03 1.6867985E-03 14 1.5177362E+01 -7.2095843E-05 -9.8345386E-03 9.0833111E-03 -3.9132725E-03 1.0584599E-03 15 5.8390621E+00 1.8540516E-05 -6.1294489E-04 -9.5766972E-03 5.3663517E-03 -1.5037590E-03 16 2.6491446E+00 -5.2936901E-06 4.1257835E-05 -6.8391007E-03 6.0240944E-03 -1.7357921E-03 17 7.2394544E-01 9.9650346E-07 -6.7532408E-06 -2.4452611E-04 -3.6222159E-03 1.3014667E-03 18 3.1836459E-01 -3.3546381E-07 2.3777207E-06 3.7609924E-05 -2.1886478E-03 1.4173896E-03 19 5.5258273E-02 3.8398258E-08 -2.6852185E-07 -3.6173006E-06 -2.8017832E-05 -1.0236434E-03 20 2.2976276E-02 -1.1665237E-08 8.4459205E-08 1.1006280E-06 5.7506636E-06 -4.6785354E-04 2p- 3p- 4p- 5p- 1 2.0290585E+04 -3.1599867E-04 1.3229043E-04 -4.2357456E-05 9.4176224E-06 2 3.5964428E+03 -1.4713216E-03 6.2036207E-04 -2.0063233E-04 4.4571518E-05 3 9.9724739E+02 -4.7780473E-03 2.0265667E-03 -6.4941167E-04 1.4442880E-04 4 3.4330233E+02 -1.1892946E-02 5.1949707E-03 -1.6909486E-03 3.7578227E-04 5 1.3427862E+02 -2.1758020E-02 9.9144201E-03 -3.2031010E-03 7.1321143E-04 6 5.6676612E+01 -2.5233671E-02 1.2423497E-02 -4.1540412E-03 9.2408625E-04 7 2.5241144E+01 -1.4110214E-02 5.5452077E-03 -1.6184735E-03 3.6025803E-04 8 1.1054288E+01 -2.2674640E-03 -7.8104813E-03 3.1102807E-03 -7.1126627E-04 9 4.9610374E+00 3.1597076E-05 -1.0474931E-02 5.0800164E-03 -1.1606666E-03 10 2.2411384E+00 6.2803835E-07 -3.3473886E-03 6.4161380E-04 -1.3275605E-04 11 8.0823911E-01 1.5037247E-05 -1.2997014E-04 -4.2902913E-03 1.1809783E-03 12 3.0806178E-01 5.6315139E-06 5.0893083E-06 -2.3684202E-03 7.7077892E-04 13 6.2278256E-02 2.9418806E-06 -7.5204132E-07 -8.3544124E-05 -1.1084455E-03 14 2.2269031E-02 7.0427031E-07 9.0911827E-08 1.2007276E-05 -6.9700619E-04 2p+ 3p+ 4p+ 5p+ 1 2.0290585E+04 -2.0284165E-04 8.4910055E-05 -2.7054162E-05 6.0619212E-06 2 3.5964428E+03 -1.1628640E-03 4.9044643E-04 -1.5827653E-04 3.5464144E-05 3 9.9724739E+02 -4.1914878E-03 1.7773717E-03 -5.6764506E-04 1.2721074E-04 4 3.4330233E+02 -1.1016057E-02 4.8083608E-03 -1.5602290E-03 3.4974602E-04 5 1.3427862E+02 -2.0960147E-02 9.5417839E-03 -3.0736776E-03 6.8945682E-04 6 5.6676612E+01 -2.5209720E-02 1.2405962E-02 -4.1307998E-03 9.2749258E-04 7 2.5241144E+01 -1.4801928E-02 6.1707709E-03 -1.8467087E-03 4.1278373E-04 8 1.1054288E+01 -2.6053750E-03 -7.1615439E-03 2.8454393E-03 -6.5253436E-04 9 4.9610374E+00 -5.0185206E-06 -1.0504102E-02 5.0303049E-03 -1.1633035E-03 10 2.2411384E+00 -2.5473682E-05 -3.5938884E-03 9.1140012E-04 -1.9303230E-04 11 8.0823911E-01 4.6522958E-06 -1.5680138E-04 -4.1231662E-03 1.1243067E-03 12 3.0806178E-01 -1.0606887E-06 7.6095156E-06 -2.4886847E-03 8.3367362E-04 13 6.2278256E-02 1.3406382E-07 -7.5723350E-07 -9.9702048E-05 -1.0536724E-03 14 2.2269031E-02 -3.4453809E-08 2.0792189E-07 1.4534045E-05 -7.2979459E-04 3d- 1 4.3326765E+02 -4.4277573E-04 2 1.2736529E+02 -2.0348725E-03 3 4.7904690E+01 -5.5307703E-03 4 2.0124370E+01 -9.8728980E-03 5 8.8564817E+00 -1.0955843E-02 6 3.9002770E+00 -7.2612576E-03 7 1.6408028E+00 -2.0746522E-03 8 4.9525124E-01 -7.9615705E-05 3d+ 1 4.3326765E+02 -4.1794958E-04 2 1.2736529E+02 -1.9711075E-03 3 4.7904690E+01 -5.4309884E-03 4 2.0124370E+01 -9.7690390E-03 5 8.8564817E+00 -1.0920026E-02 6 3.9002770E+00 -7.3141349E-03 7 1.6408028E+00 -2.1251579E-03 8 4.9525124E-01 -8.4398356E-05 Spin-free Dirac-Hartree-Fock basis sets ======================================= ** Rb 85 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 1 2.1963526E+07 3.0142099E-05 -9.8323489E-06 3.9948102E-06 -1.3508801E-06 2.8561745E-07 2 2.9518527E+06 1.2272791E-04 -4.0169215E-05 1.6340394E-05 -5.5234708E-06 1.1668661E-06 3 5.8741824E+05 4.4384134E-04 -1.4578835E-04 5.9251750E-05 -2.0046376E-05 4.2411243E-06 4 1.4602163E+05 1.5304920E-03 -5.0530937E-04 2.0595432E-04 -6.9596923E-05 1.4690314E-05 5 4.2459382E+04 5.0731889E-03 -1.6823921E-03 6.8392120E-04 -2.3157469E-04 4.9047451E-05 6 1.3881722E+04 1.5905902E-02 -5.3308238E-03 2.1795946E-03 -7.3625853E-04 1.5521785E-04 7 4.9724483E+03 4.6116312E-02 -1.5744762E-02 6.4166085E-03 -2.1757764E-03 4.6152767E-04 8 1.9156135E+03 1.1868325E-01 -4.2586739E-02 1.7601566E-02 -5.9487059E-03 1.2520969E-03 9 7.8249450E+02 2.5128814E-01 -9.9962622E-02 4.1498501E-02 -1.4139044E-02 3.0077856E-03 10 3.3493424E+02 3.7231848E-01 -1.8713609E-01 8.1462117E-02 -2.7676799E-02 5.8048133E-03 11 1.4758992E+02 2.8286105E-01 -1.9493833E-01 8.7452237E-02 -3.0503906E-02 6.5928095E-03 12 6.0341278E+01 5.6285658E-02 1.5526403E-01 -8.1521241E-02 3.0120727E-02 -6.8086203E-03 13 2.9164451E+01 -6.3502269E-03 6.0547793E-01 -4.7420125E-01 1.7522620E-01 -3.6468319E-02 14 1.3893416E+01 2.9179250E-03 3.7879440E-01 -3.4163300E-01 1.4066084E-01 -3.2074998E-02 15 5.3453414E+00 -1.1696358E-03 3.5630200E-02 6.4522228E-01 -3.4311285E-01 8.0078719E-02 16 2.3927260E+00 4.6724279E-04 -3.0983090E-03 6.4668438E-01 -5.3423442E-01 1.1946346E-01 17 6.1062235E-01 -1.4933886E-04 8.8630873E-04 3.8452746E-02 6.9592260E-01 -1.8300779E-01 18 2.5156572E-01 7.0593181E-05 -4.4398767E-04 -8.6414628E-03 5.7209935E-01 -3.2392267E-01 19 3.1822407E-02 -1.9563983E-05 1.1554700E-04 2.0773846E-03 1.5257799E-02 7.5306327E-01 20 1.4512236E-02 1.0921262E-05 -6.4390575E-05 -1.1458892E-03 -6.2067079E-03 3.7173711E-01 2p 3p 4p 5p 1 1.7384988E+04 4.6402130E-04 -1.9201490E-04 5.7107394E-05 -8.7824422E-06 2 3.1303841E+03 3.5024900E-03 -1.4621667E-03 4.3891803E-04 -6.7603046E-05 3 8.7704862E+02 2.0078227E-02 -8.4239547E-03 2.5036004E-03 -3.8488987E-04 4 3.0382294E+02 8.3328514E-02 -3.6106247E-02 1.0912977E-02 -1.6818892E-03 5 1.1928269E+02 2.4014568E-01 -1.0835207E-01 3.2446758E-02 -4.9890539E-03 6 5.0439884E+01 4.2047638E-01 -2.0603386E-01 6.3988123E-02 -9.8877642E-03 7 2.2405674E+01 3.4184758E-01 -1.2604590E-01 3.3294778E-02 -5.0310820E-03 8 9.5881259E+00 7.8255386E-02 3.1963411E-01 -1.1649959E-01 1.8039011E-02 9 4.2188963E+00 -1.3199035E-03 5.8159433E-01 -2.6260135E-01 4.1857053E-02 10 1.8615779E+00 1.9815587E-03 2.4137711E-01 -1.9217551E-02 9.9630631E-04 11 6.5124940E-01 -5.8638401E-04 1.1685609E-02 5.8775786E-01 -1.0233291E-01 12 2.3130827E-01 1.9569294E-04 -3.8895710E-04 5.1813502E-01 -1.2326941E-01 13 3.3587806E-02 -4.8854340E-05 7.2461308E-05 3.5745783E-02 5.0342170E-01 14 1.2931333E-02 2.4519014E-05 -3.8381757E-05 -1.3088953E-02 5.8289822E-01 3d 1 3.9234631E+02 2.3495772E-03 2 1.1546872E+02 1.9369867E-02 3 4.3376715E+01 8.4776563E-02 4 1.8180756E+01 2.3045874E-01 5 7.9657036E+00 3.8106760E-01 6 3.4816078E+00 3.8024975E-01 7 1.4491999E+00 1.7104380E-01 8 4.3130827E-01 1.3258469E-02 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 1 2.1963526E+07 3.0933851E-06 -1.0066890E-06 4.0863024E-07 -1.3822642E-07 2.9244609E-08 2 2.9518527E+06 3.1666100E-05 -1.0312980E-05 4.1952398E-06 -1.4173902E-06 2.9921672E-07 3 5.8741824E+05 1.9671082E-04 -6.4038547E-05 2.5979557E-05 -8.7913222E-06 1.8612004E-06 4 1.4602163E+05 9.5765600E-04 -3.1241453E-04 1.2720556E-04 -4.2960778E-05 9.0623880E-06 5 4.2459382E+04 3.9033840E-03 -1.2756335E-03 5.1736001E-04 -1.7516964E-04 3.7116962E-05 6 1.3881722E+04 1.3819090E-02 -4.5592318E-03 1.8609103E-03 -6.2828282E-04 1.3240429E-04 7 4.9724483E+03 4.2984788E-02 -1.4442002E-02 5.8723364E-03 -1.9908339E-03 4.2238361E-04 8 1.9156135E+03 1.1516845E-01 -4.0692419E-02 1.6788078E-02 -5.6714899E-03 1.1935159E-03 9 7.8249450E+02 2.4940817E-01 -9.7796436E-02 4.0524844E-02 -1.3804233E-02 2.9367646E-03 10 3.3493424E+02 3.7410542E-01 -1.8556863E-01 8.0660893E-02 -2.7397230E-02 5.7457289E-03 11 1.4758992E+02 2.8597938E-01 -1.9510897E-01 8.7480488E-02 -3.0509888E-02 6.5936680E-03 12 6.0341278E+01 5.7048045E-02 1.5411371E-01 -8.0631210E-02 2.9788762E-02 -6.7371439E-03 13 2.9164451E+01 -6.4435139E-03 6.0587869E-01 -4.7367711E-01 1.7498957E-01 -3.6417708E-02 14 1.3893416E+01 2.9569242E-03 3.7935343E-01 -3.4184637E-01 1.4074687E-01 -3.2092566E-02 15 5.3453414E+00 -1.1840380E-03 3.5735254E-02 6.4507512E-01 -3.4293829E-01 8.0036335E-02 16 2.3927260E+00 4.7269149E-04 -3.1328722E-03 6.4688822E-01 -5.3426832E-01 1.1947120E-01 17 6.1062235E-01 -1.5053096E-04 9.0523378E-04 3.8441454E-02 6.9591183E-01 -1.8299837E-01 18 2.5156572E-01 7.0875039E-05 -4.5719758E-04 -8.6278700E-03 5.7211942E-01 -3.2392509E-01 19 3.1822407E-02 -1.9319383E-05 1.2431101E-04 2.0666909E-03 1.5256619E-02 7.5306237E-01 20 1.4512236E-02 1.0625123E-05 -7.1795245E-05 -1.1365647E-03 -6.2055051E-03 3.7173844E-01 2p 3p 4p 5p 1 1.7384988E+04 2.3655626E-04 -9.7776436E-05 2.8996060E-05 -4.4570187E-06 2 3.1303841E+03 2.9130192E-03 -1.2154581E-03 3.6516038E-04 -5.6251444E-05 3 8.7704862E+02 1.8858776E-02 -7.9015027E-03 2.3470978E-03 -3.6080378E-04 4 3.0382294E+02 8.1411686E-02 -3.5237258E-02 1.0650142E-02 -1.6414049E-03 5 1.1928269E+02 2.3805564E-01 -1.0730932E-01 3.2128381E-02 -4.9400007E-03 6 5.0439884E+01 4.1918772E-01 -2.0529288E-01 6.3756044E-02 -9.8519272E-03 7 2.2405674E+01 3.4130868E-01 -1.2592462E-01 3.3274152E-02 -5.0281111E-03 8 9.5881259E+00 7.7579158E-02 3.1956341E-01 -1.1643865E-01 1.8029213E-02 9 4.2188963E+00 -1.8786929E-03 5.8168328E-01 -2.6258896E-01 4.1854616E-02 10 1.8615779E+00 1.3963856E-03 2.4147411E-01 -1.9267750E-02 1.0047132E-03 11 6.5124940E-01 -1.0537848E-03 1.1727470E-02 5.8771588E-01 -1.0232497E-01 12 2.3130827E-01 -2.8109073E-04 -3.5015714E-04 5.1810989E-01 -1.2326478E-01 13 3.3587806E-02 -5.4635868E-04 1.1391379E-04 3.5711158E-02 5.0342490E-01 14 1.2931333E-02 -4.0749075E-05 -3.3224738E-05 -1.3093181E-02 5.8289895E-01 3d 1 3.9234631E+02 2.2476919E-03 2 1.1546872E+02 1.9128597E-02 3 4.3376715E+01 8.4370712E-02 4 1.8180756E+01 2.3006264E-01 5 7.9657036E+00 3.8080285E-01 6 3.4816078E+00 3.8014764E-01 7 1.4491999E+00 1.7098870E-01 8 4.3130827E-01 1.3218373E-02 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 1 2.1963526E+07 7.9230206E-05 -2.6050487E-05 1.0552363E-05 -3.5690995E-06 7.5792851E-07 2 2.9518527E+06 2.6882462E-04 -8.8780905E-05 3.6271233E-05 -1.2268572E-05 2.5772511E-06 3 5.8741824E+05 7.6899068E-04 -2.5274510E-04 1.0236368E-04 -3.4620997E-05 7.3688545E-06 4 1.4602163E+05 2.1326608E-03 -7.0365342E-04 2.8813729E-04 -9.7410673E-05 2.0442481E-05 5 4.2459382E+04 6.0488635E-03 -1.9908164E-03 8.0740036E-04 -2.7321827E-04 5.8146216E-05 6 1.3881722E+04 1.7468795E-02 -5.8242525E-03 2.3865068E-03 -8.0665751E-04 1.6955817E-04 7 4.9724483E+03 4.8652252E-02 -1.6533674E-02 6.7311875E-03 -2.2808964E-03 4.8469846E-04 8 1.9156135E+03 1.2245734E-01 -4.3890131E-02 1.8144555E-02 -6.1312599E-03 1.2891388E-03 9 7.8249450E+02 2.5533483E-01 -1.0163432E-01 4.2209926E-02 -1.4385441E-02 3.0619334E-03 10 3.3493424E+02 3.7425942E-01 -1.8875014E-01 8.2228118E-02 -2.7935862E-02 5.8575901E-03 11 1.4758992E+02 2.8203047E-01 -1.9506951E-01 8.7555105E-02 -3.0552149E-02 6.6055901E-03 12 6.0341278E+01 5.5624739E-02 1.5633094E-01 -8.1963350E-02 3.0286009E-02 -6.8465030E-03 13 2.9164451E+01 -6.4863369E-03 6.0617381E-01 -4.7496036E-01 1.7550998E-01 -3.6526861E-02 14 1.3893416E+01 2.9248816E-03 3.7853001E-01 -3.4141662E-01 1.4060223E-01 -3.2064393E-02 15 5.3453414E+00 -1.1801300E-03 3.5570838E-02 6.4547028E-01 -3.4325629E-01 8.0112849E-02 16 2.3927260E+00 4.6901645E-04 -3.1186290E-03 6.4665947E-01 -5.3423356E-01 1.1946273E-01 17 6.1062235E-01 -1.5121092E-04 8.9248091E-04 3.8431884E-02 6.9596266E-01 -1.8301795E-01 18 2.5156572E-01 7.0716246E-05 -4.4678361E-04 -8.6401604E-03 5.7209077E-01 -3.2392208E-01 19 3.1822407E-02 -1.9634343E-05 1.1576137E-04 2.0779183E-03 1.5257512E-02 7.5306516E-01 20 1.4512236E-02 1.0943898E-05 -6.4579519E-05 -1.1460755E-03 -6.2071897E-03 3.7173654E-01 2p 3p 4p 5p 1 1.7384988E+04 4.9446487E-04 -2.0385828E-04 6.0373139E-05 -9.2712550E-06 2 3.1303841E+03 3.6067034E-03 -1.5043831E-03 4.5220288E-04 -6.9688080E-05 3 8.7704862E+02 2.0404189E-02 -8.5549488E-03 2.5410876E-03 -3.9056814E-04 4 3.0382294E+02 8.4041137E-02 -3.6413750E-02 1.1007733E-02 -1.6966251E-03 5 1.1928269E+02 2.4111171E-01 -1.0879899E-01 3.2578747E-02 -5.0091743E-03 6 5.0439884E+01 4.2108905E-01 -2.0640109E-01 6.4109633E-02 -9.9067670E-03 7 2.2405674E+01 3.4182403E-01 -1.2600782E-01 3.3275477E-02 -5.0279132E-03 8 9.5881259E+00 7.8173737E-02 3.1984859E-01 -1.1656963E-01 1.8049817E-02 9 4.2188963E+00 -1.3290761E-03 5.8165054E-01 -2.6264359E-01 4.1863943E-02 10 1.8615779E+00 1.9818453E-03 2.4135383E-01 -1.9195708E-02 9.9278755E-04 11 6.5124940E-01 -5.8677795E-04 1.1682719E-02 5.8777424E-01 -1.0233594E-01 12 2.3130827E-01 1.9582215E-04 -3.8957284E-04 5.1813402E-01 -1.2326969E-01 13 3.3587806E-02 -4.8894840E-05 7.2602276E-05 3.5745340E-02 5.0342272E-01 14 1.2931333E-02 2.4535125E-05 -3.8438838E-05 -1.3088947E-02 5.8289814E-01 3d 1 3.9234631E+02 2.3733000E-03 2 1.1546872E+02 1.9453259E-02 3 4.3376715E+01 8.4938568E-02 4 1.8180756E+01 2.3064720E-01 5 7.9657036E+00 3.8117918E-01 6 3.4816078E+00 3.8027802E-01 7 1.4491999E+00 1.7103897E-01 8 4.3130827E-01 1.3257523E-02 ** Sr 88 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 1 2.3304046E+07 3.1415831E-05 -1.0291827E-05 4.2188132E-06 -1.5000039E-06 3.8772614E-07 2 3.1782044E+06 1.2594739E-04 -4.1397930E-05 1.6990247E-05 -6.0392548E-06 1.5605244E-06 3 6.3676920E+05 4.4832329E-04 -1.4792329E-04 6.0659386E-05 -2.1576337E-05 5.5786431E-06 4 1.5872328E+05 1.5241120E-03 -5.0544424E-04 2.0784765E-04 -7.3868421E-05 1.9081082E-05 5 4.6189239E+04 4.9984905E-03 -1.6658382E-03 6.8333337E-04 -2.4322191E-04 6.2915865E-05 6 1.5098201E+04 1.5567000E-02 -5.2405682E-03 2.1618261E-03 -7.6816013E-04 1.9832992E-04 7 5.4046088E+03 4.4987354E-02 -1.5431078E-02 6.3458455E-03 -2.2615320E-03 5.8540709E-04 8 2.0802477E+03 1.1584427E-01 -4.1678490E-02 1.7376950E-02 -6.1792573E-03 1.5945497E-03 9 8.4893158E+02 2.4655932E-01 -9.8184638E-02 4.1118272E-02 -1.4719460E-02 3.8158135E-03 10 3.6302331E+02 3.7034773E-01 -1.8495871E-01 8.1143999E-02 -2.9028350E-02 7.4846669E-03 11 1.5990982E+02 2.8893704E-01 -1.9886500E-01 8.9960367E-02 -3.2904358E-02 8.5966791E-03 12 6.6162537E+01 6.0766164E-02 1.3454438E-01 -7.0637830E-02 2.7332757E-02 -7.3291319E-03 13 3.1927432E+01 -6.0021597E-03 6.0011580E-01 -4.6784653E-01 1.8263402E-01 -4.7307906E-02 14 1.5177362E+01 2.8868327E-03 3.9879049E-01 -3.6869721E-01 1.5883470E-01 -4.2961918E-02 15 5.8390621E+00 -1.1981416E-03 4.0014151E-02 6.2734506E-01 -3.5161695E-01 9.8532145E-02 16 2.6491446E+00 5.0813362E-04 -3.9724257E-03 6.6463040E-01 -5.8560324E-01 1.6871068E-01 17 7.2394544E-01 -1.8358198E-04 1.2346321E-03 4.5465229E-02 6.7368606E-01 -2.4202370E-01 18 3.1836459E-01 9.3510598E-05 -6.5167567E-04 -1.0557479E-02 6.1373760E-01 -3.9746727E-01 19 5.5258273E-02 -2.6027079E-05 1.7170527E-04 2.4459865E-03 1.8850637E-02 6.8894291E-01 20 2.2976276E-02 1.2444466E-05 -8.1260052E-05 -1.1582738E-03 -6.0027144E-03 4.8849858E-01 2p 3p 4p 5p 1 2.0290585E+04 4.2961144E-04 -1.7996944E-04 5.7600084E-05 -1.2870168E-05 2 3.5964428E+03 3.1701860E-03 -1.3377952E-03 4.3166236E-04 -9.6432756E-05 3 9.9724739E+02 1.8243230E-02 -7.7474370E-03 2.4783596E-03 -5.5391780E-04 4 3.4330233E+02 7.6760076E-02 -3.3553609E-02 1.0898914E-02 -2.4357760E-03 5 1.3427862E+02 2.2674736E-01 -1.0336086E-01 3.3333773E-02 -7.4576457E-03 6 5.6676612E+01 4.1211946E-01 -2.0297598E-01 6.7679816E-02 -1.5147343E-02 7 2.5241144E+01 3.5617125E-01 -1.4576844E-01 4.3293481E-02 -9.6601954E-03 8 1.1054288E+01 9.2542133E-02 2.7204453E-01 -1.0819560E-01 2.4785867E-02 9 4.9610374E+00 1.8982819E-04 5.7762762E-01 -2.7783158E-01 6.3988382E-02 10 2.2411384E+00 1.9962284E-03 2.8741217E-01 -6.7386158E-02 1.4173540E-02 11 8.0823911E-01 -6.0358972E-04 2.0061465E-02 5.6992062E-01 -1.5585560E-01 12 3.0806178E-01 2.2321693E-04 -1.5240387E-03 5.4085678E-01 -1.7958881E-01 13 6.2278256E-02 -6.3234038E-05 3.3243432E-04 4.6269193E-02 5.2647095E-01 14 2.2269031E-02 2.7486120E-05 -1.5334574E-04 -1.1206224E-02 5.9053193E-01 3d 1 4.3326765E+02 2.2351097E-03 2 1.2736529E+02 1.8581779E-02 3 4.7904690E+01 8.2319167E-02 4 2.0124370E+01 2.2698496E-01 5 8.8564817E+00 3.8091428E-01 6 3.9002770E+00 3.8265653E-01 7 1.6408028E+00 1.7026675E-01 8 4.9525124E-01 1.2181642E-02 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 1 2.3304046E+07 3.0508491E-06 -9.9716300E-07 4.0837341E-07 -1.4523188E-07 3.7550484E-08 2 3.1782044E+06 3.1006578E-05 -1.0139998E-05 4.1615805E-06 -1.4786391E-06 3.8195510E-07 3 6.3676920E+05 1.9137055E-04 -6.2575259E-05 2.5612997E-05 -9.1114125E-06 2.3564373E-06 4 1.5872328E+05 9.2907938E-04 -3.0432114E-04 1.2501021E-04 -4.4404754E-05 1.1466915E-05 5 4.6189239E+04 3.7826533E-03 -1.2416584E-03 5.0809582E-04 -1.8082674E-04 4.6783290E-05 6 1.5098201E+04 1.3393507E-02 -4.4352067E-03 1.8262727E-03 -6.4859887E-04 1.6742777E-04 7 5.4046088E+03 4.1710116E-02 -1.4067762E-02 5.7713076E-03 -2.0562599E-03 5.3230364E-04 8 2.0802477E+03 1.1212509E-01 -3.9687635E-02 1.6514903E-02 -5.8702704E-03 1.5146424E-03 9 8.4893158E+02 2.4448388E-01 -9.5886124E-02 4.0077108E-02 -1.4342995E-02 3.7182389E-03 10 3.6302331E+02 3.7212212E-01 -1.8326347E-01 8.0273799E-02 -2.8708785E-02 7.4018545E-03 11 1.5990982E+02 2.9226886E-01 -1.9898564E-01 8.9955962E-02 -3.2898299E-02 8.5947682E-03 12 6.6162537E+01 6.1635917E-02 1.3332210E-01 -6.9707560E-02 2.6968444E-02 -7.2334560E-03 13 3.1927432E+01 -6.0960887E-03 6.0046521E-01 -4.6723401E-01 1.8234513E-01 -4.7231343E-02 14 1.5177362E+01 2.9278434E-03 3.9942367E-01 -3.6892144E-01 1.5892727E-01 -4.2985521E-02 15 5.8390621E+00 -1.2139367E-03 4.0129089E-02 6.2716857E-01 -3.5140671E-01 9.8469352E-02 16 2.6491446E+00 5.1454973E-04 -4.0083994E-03 6.6485971E-01 -5.8564275E-01 1.6872079E-01 17 7.2394544E-01 -1.8528337E-04 1.2553060E-03 4.5451917E-02 6.7366881E-01 -2.4200624E-01 18 3.1836459E-01 9.4057650E-05 -6.6650851E-04 -1.0540135E-02 6.1376454E-01 -3.9747165E-01 19 5.5258273E-02 -2.5840511E-05 1.8065519E-04 2.4333832E-03 1.8849835E-02 6.8894200E-01 20 2.2976276E-02 1.2173566E-05 -8.8117871E-05 -1.1481850E-03 -6.0017629E-03 4.8850015E-01 2p 3p 4p 5p 1 2.0290585E+04 2.0506106E-04 -8.5848177E-05 2.7401155E-05 -6.1231077E-06 2 3.5964428E+03 2.5774467E-03 -1.0869826E-03 3.5101923E-04 -7.8413736E-05 3 9.9724739E+02 1.7003788E-02 -7.2110226E-03 2.3055224E-03 -5.1528619E-04 4 3.4330233E+02 7.4771190E-02 -3.2645311E-02 1.0603485E-02 -2.3697032E-03 5 1.3427862E+02 2.2451459E-01 -1.0224046E-01 3.2965655E-02 -7.3752178E-03 6 5.6676612E+01 4.1067560E-01 -2.0214219E-01 6.7398765E-02 -1.5084323E-02 7 2.5241144E+01 3.5559343E-01 -1.4560232E-01 4.3255675E-02 -9.6520553E-03 8 1.1054288E+01 9.1856403E-02 2.7195853E-01 -1.0812184E-01 2.4768304E-02 9 4.9610374E+00 -4.0337429E-04 5.7770562E-01 -2.7780605E-01 6.3981495E-02 10 2.2411384E+00 1.3754190E-03 2.8752593E-01 -6.7443435E-02 1.4187564E-02 11 8.0823911E-01 -1.1034562E-03 2.0107617E-02 5.6986803E-01 -1.5584003E-01 12 3.0806178E-01 -2.5640819E-04 -1.4856712E-03 5.4083116E-01 -1.7958186E-01 13 6.2278256E-02 -5.2329835E-04 3.7031166E-04 4.6233566E-02 5.2647515E-01 14 2.2269031E-02 -1.7309466E-04 -1.3716600E-04 -1.1221321E-02 5.9053487E-01 3d 1 4.3326765E+02 2.1290110E-03 2 1.2736529E+02 1.8326410E-02 3 4.7904690E+01 8.1882697E-02 4 2.0124370E+01 2.2654991E-01 5 8.8564817E+00 3.8062010E-01 6 3.9002770E+00 3.8254360E-01 7 1.6408028E+00 1.7020624E-01 8 4.9525124E-01 1.2136037E-02 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 1 2.3304046E+07 8.2794680E-05 -2.7350107E-05 1.1181906E-05 -3.9743545E-06 1.0293718E-06 2 3.1782044E+06 2.7845517E-04 -9.2367850E-05 3.8057250E-05 -1.3546087E-05 3.4906263E-06 3 6.3676920E+05 7.8881488E-04 -2.6061946E-04 1.0654193E-04 -3.7856205E-05 9.8164361E-06 4 1.5872328E+05 2.1593505E-03 -7.1600703E-04 2.9570442E-04 -1.0521585E-04 2.7099897E-05 5 4.6189239E+04 6.0334370E-03 -1.9967000E-03 8.1733327E-04 -2.9056860E-04 7.5347152E-05 6 1.5098201E+04 1.7214787E-02 -5.7656170E-03 2.3833861E-03 -8.4774762E-04 2.1859163E-04 7 5.4046088E+03 4.7633116E-02 -1.6262009E-02 6.6810808E-03 -2.3788030E-03 6.1626128E-04 8 2.0802477E+03 1.1977906E-01 -4.3039652E-02 1.7948984E-02 -6.3825642E-03 1.6461432E-03 9 8.4893158E+02 2.5083849E-01 -9.9948877E-02 4.1875202E-02 -1.4993521E-02 3.8879261E-03 10 3.6302331E+02 3.7250499E-01 -1.8667366E-01 8.1959677E-02 -2.9320164E-02 7.5591636E-03 11 1.5990982E+02 2.8812195E-01 -1.9907997E-01 9.0108251E-02 -3.2970813E-02 8.6158215E-03 12 6.6162537E+01 6.0026638E-02 1.3565164E-01 -7.1092795E-02 2.7509326E-02 -7.3769747E-03 13 3.1927432E+01 -6.1470718E-03 6.0090918E-01 -4.6868045E-01 1.8296541E-01 -4.7393920E-02 14 1.5177362E+01 2.8900418E-03 3.9851797E-01 -3.6849145E-01 1.5877738E-01 -4.2948189E-02 15 5.8390621E+00 -1.2087614E-03 3.9944370E-02 6.2762606E-01 -3.5178385E-01 9.8579986E-02 16 2.6491446E+00 5.0968429E-04 -3.9956071E-03 6.6460580E-01 -5.8560776E-01 1.6871244E-01 17 7.2394544E-01 -1.8567025E-04 1.2424623E-03 4.5440087E-02 6.7373718E-01 -2.4204109E-01 18 3.1836459E-01 9.3578280E-05 -6.5532439E-04 -1.0556275E-02 6.1372720E-01 -3.9746577E-01 19 5.5258273E-02 -2.6093207E-05 1.7194180E-04 2.4469901E-03 1.8849450E-02 6.8894602E-01 20 2.2976276E-02 1.2452994E-05 -8.1460998E-05 -1.1586484E-03 -6.0030045E-03 4.8849784E-01 2p 3p 4p 5p 1 2.0290585E+04 4.5990005E-04 -1.9203287E-04 6.1222526E-05 -1.3673076E-05 2 3.5964428E+03 3.2736165E-03 -1.3798608E-03 4.4580053E-04 -9.9610325E-05 3 9.9724739E+02 1.8567526E-02 -7.8798913E-03 2.5193214E-03 -5.6302416E-04 4 3.4330233E+02 7.7484467E-02 -3.3867307E-02 1.1002560E-02 -2.4590092E-03 5 1.3427862E+02 2.2776993E-01 -1.0383900E-01 3.3486197E-02 -7.4916681E-03 6 5.6676612E+01 4.1281666E-01 -2.0338454E-01 6.7824066E-02 -1.5179769E-02 7 2.5241144E+01 3.5617776E-01 -1.4576288E-01 4.3284457E-02 -9.6582584E-03 8 1.1054288E+01 9.2444780E-02 2.7227817E-01 -1.0827768E-01 2.4804705E-02 9 4.9610374E+00 1.7806235E-04 5.7770639E-01 -2.7788853E-01 6.4001645E-02 10 2.2411384E+00 1.9958654E-03 2.8738752E-01 -6.7363153E-02 1.4168436E-02 11 8.0823911E-01 -6.0386764E-04 2.0056253E-02 5.6994323E-01 -1.5586229E-01 12 3.0806178E-01 2.2331520E-04 -1.5247669E-03 5.4085576E-01 -1.7958910E-01 13 6.2278256E-02 -6.3281261E-05 3.3264616E-04 4.6268264E-02 5.2647299E-01 14 2.2269031E-02 2.7498804E-05 -1.5341611E-04 -1.1206180E-02 5.9053176E-01 3d 1 4.3326765E+02 2.2595696E-03 2 1.2736529E+02 1.8669016E-02 3 4.7904690E+01 8.2492369E-02 4 2.0124370E+01 2.2719139E-01 5 8.8564817E+00 3.8104022E-01 6 3.9002770E+00 3.8268871E-01 7 1.6408028E+00 1.7026098E-01 8 4.9525124E-01 1.2180530E-02 Exponents of 4s4p polarizing functions -------------------------------------- s p d Rb 1.1950593E-01 1.0988270E-01 2.5224084E-01 Sr 1.5765459E-01 1.5255263E-01 3.3548110E-01 Exponents of correlating functions ---------------------------------- d (4s4p) d(5s5p) f(3d) Rb 4.3130827E-01 8.0396629E+00 Sr 4.9525124E-01 1.1577369E-01 8.8170213E+00