4s-Block Triple-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 article. 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 3 functions for the 4p of K on the 4p eigenvalues of the 4p1 configuration, followed by reoptimization on the total energy of the 4p1 configuration of the functions for the 3p outer antinode with the 4p functions included and held fixed * Optimization of 3 functions for the 4p of Ca 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 higher angular functions were included in the correlating space (2d1f). * The correlating functions for the 4s in Ca (2d1f) were optimized in MR-SDCI calculations with the 4s and 4p orbitals in the active space. * The d function for the 4s in K was taken as 7/3 times the 2nd s exponent of the SCF set; this ratio matches the mean radii of the functions. 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 functions (see below) for the 3s were included and their exponents were held fixed. * The ratio of the dipole polarizing s exponent to the outer SCF s exponent for the 3s (4th exponent) was applied to the outer p exponent for the 3p (4th 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 functions were included and their exponents were held fixed. * The ratio of the dipole polarizing d exponent to the outer correlating d exponent was applied to the correlating f exponent for the 3p to generate an f function. 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 3s3p dipole polarization functions 4. Exponents of correlating 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 are extra correlating functions for Ca. Several different types of basis sets 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, 3rd, 4th, and 6th s primitives from the SCF set 1st, 2nd, 4th, and 5th p primitives from the SCF set 3s3p correlating 2d1f set 4s4p correlating set (1d for K, 2d1f for Ca) (HF + 4s4p3d1f/2f valence/outer core) 2. Core 2s2p correlation. To basis set 1, add the following: 7th and 9th s primitives from the SCF set 8th and 9th p primitives from the SCF set 2s2p correlating 2d1f set (HF + 4s4p3d1f/2f valence/outer core + 2s2p2d2f1g core) 3. Outer core (3s3p) dipole polarization. To any of the above basis sets, add the following: s, p, d, and f dipole polarizing functions for K. s and f dipole polarizing functions for Ca. The p and d are represented in the valence set. Dirac-Hartree-Fock basis sets ============================= ** K 39 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 2.7097958E+07 2.3802278E-06 -6.8965216E-07 2.2732157E-07 -4.3892668E-08 2 3.5928564E+06 1.0849688E-05 -3.1461219E-06 1.0365875E-06 -2.0020681E-07 3 7.2226381E+05 4.3814801E-05 -1.2723727E-05 4.1965096E-06 -8.1014003E-07 4 1.8339759E+05 1.6515273E-04 -4.7975053E-05 1.5802213E-05 -3.0528954E-06 5 5.4648120E+04 5.8199346E-04 -1.6938707E-04 5.5909385E-05 -1.0790453E-05 6 1.8309134E+04 1.9109693E-03 -5.5647897E-04 1.8323469E-04 -3.5412053E-05 7 6.7125014E+03 5.8379499E-03 -1.7089429E-03 5.6474984E-04 -1.0896592E-04 8 2.6437193E+03 1.6571093E-02 -4.8846406E-03 1.6092831E-03 -3.1116877E-04 9 1.1038349E+03 4.3281902E-02 -1.3040681E-02 4.3256089E-03 -8.3451132E-04 10 4.8367767E+02 1.0157771E-01 -3.1840473E-02 1.0546076E-02 -2.0416317E-03 11 2.2062455E+02 2.0317318E-01 -6.9723857E-02 2.3474383E-02 -4.5318708E-03 12 1.0411168E+02 3.1375552E-01 -1.2754745E-01 4.3331015E-02 -8.4239624E-03 13 5.0527492E+01 3.0765835E-01 -1.7339663E-01 6.2033537E-02 -1.2014136E-02 14 2.4852468E+01 1.3994859E-01 -8.5825021E-02 3.0595922E-02 -6.0989411E-03 15 1.1281025E+01 1.6237268E-02 2.5706388E-01 -1.0522192E-01 2.1100659E-02 16 5.5101664E+00 -2.6026054E-04 5.5789776E-01 -3.3354467E-01 6.8353831E-02 17 2.7055371E+00 4.9918136E-04 3.2246844E-01 -2.9646124E-01 6.4485223E-02 18 1.1205687E+00 -2.1867333E-04 3.2252098E-02 3.1974517E-01 -8.3877016E-02 19 5.2139026E-01 6.1226843E-05 -1.8193641E-03 6.7256661E-01 -1.7598227E-01 20 2.3381098E-01 -3.3528585E-05 1.2300534E-03 2.7268423E-01 -2.2601035E-01 21 4.0817699E-02 1.1057861E-05 -2.9164797E-04 5.7270333E-03 5.9257949E-01 22 2.0229714E-02 -1.1356901E-05 2.9479947E-04 -3.5023210E-03 4.5834044E-01 23 1.1285735E-02 4.5787426E-06 -1.1911453E-04 1.2600897E-03 8.7438064E-02 2p- 3p- 4p- 1 9.5333090E+03 1.2237519E-04 -3.7278823E-05 5.2446068E-06 2 1.8520814E+03 7.0968865E-04 -2.1702490E-04 3.0458370E-05 3 5.4642507E+02 3.7957065E-03 -1.1596445E-03 1.6336332E-04 4 1.9669470E+02 1.6389271E-02 -5.0626625E-03 7.1065536E-04 5 7.9641118E+01 5.6362453E-02 -1.7600401E-02 2.4840026E-03 6 3.4883243E+01 1.4997193E-01 -4.8464208E-02 6.8182409E-03 7 1.6044789E+01 2.8913338E-01 -9.5902385E-02 1.3613411E-02 8 7.5756316E+00 3.7581497E-01 -1.3436122E-01 1.8952320E-02 9 3.6339711E+00 2.5437277E-01 -6.9797719E-02 9.8716193E-03 10 1.7032864E+00 5.5378877E-02 1.8716766E-01 -3.0798811E-02 11 8.0987231E-01 1.3721547E-03 4.1882673E-01 -6.3649121E-02 12 3.8207316E-01 7.2746721E-04 3.9644667E-01 -7.6655759E-02 13 1.7742204E-01 -1.7387755E-04 1.5329617E-01 -4.0652865E-02 14 5.1869095E-02 5.4870841E-05 9.3565090E-03 2.6919043E-01 15 2.2584355E-02 -3.8391054E-05 -2.4736121E-03 5.8614538E-01 16 1.0227585E-02 1.3028545E-05 8.6018477E-04 2.4999233E-01 2p+ 3p+ 4p+ 1 9.5333090E+03 4.6178771E-05 -1.4048419E-05 1.9868596E-06 2 1.8520814E+03 5.2969641E-04 -1.6204782E-04 2.2827000E-05 3 5.4642507E+02 3.3848106E-03 -1.0336521E-03 1.4621059E-04 4 1.9669470E+02 1.5554250E-02 -4.8035428E-03 6.7707378E-04 5 7.9641118E+01 5.4794067E-02 -1.7103232E-02 2.4232286E-03 6 3.4883243E+01 1.4766072E-01 -4.7690898E-02 6.7378671E-03 7 1.6044789E+01 2.8715595E-01 -9.5192339E-02 1.3562230E-02 8 7.5756316E+00 3.7641508E-01 -1.3454011E-01 1.9066281E-02 9 3.6339711E+00 2.5771631E-01 -7.2271760E-02 1.0254412E-02 10 1.7032864E+00 5.7179211E-02 1.8298751E-01 -3.0172061E-02 11 8.0987231E-01 1.4496175E-03 4.1684647E-01 -6.3692764E-02 12 3.8207316E-01 7.7202404E-04 3.9877102E-01 -7.6833385E-02 13 1.7742204E-01 -1.8932440E-04 1.5735928E-01 -4.2725553E-02 14 5.1869095E-02 6.0668150E-05 9.9675177E-03 2.6569389E-01 15 2.2584355E-02 -4.2324204E-05 -2.6808744E-03 5.8741122E-01 16 1.0227585E-02 1.4402108E-05 9.3002544E-04 2.5249330E-01 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 2.7097958E+07 -1.3016327E-05 3.7686247E-06 -1.2424913E-06 2.3986600E-07 2 3.5928564E+06 -4.8620476E-05 1.4070053E-05 -4.6334602E-06 8.9503684E-07 3 7.2226381E+05 -1.3488132E-04 3.9061960E-05 -1.2883233E-05 2.4866775E-06 4 1.8339759E+05 -3.2702057E-04 9.4641788E-05 -3.1154980E-05 6.0194340E-06 5 5.4648120E+04 -7.2011569E-04 2.0874391E-04 -6.8882934E-05 1.3292573E-05 6 1.8309134E+04 -1.4769718E-03 4.2820917E-04 -1.4091916E-04 2.7234635E-05 7 6.7125014E+03 -2.8537115E-03 8.3172184E-04 -2.7475892E-04 5.3008511E-05 8 2.6437193E+03 -5.2151293E-03 1.5305544E-03 -5.0400111E-04 9.7451716E-05 9 1.1038349E+03 -8.9363092E-03 2.6813229E-03 -8.8906453E-04 1.7150985E-04 10 4.8367767E+02 -1.4009099E-02 4.3741162E-03 -1.4481774E-03 2.8034800E-04 11 2.2062455E+02 -1.9025173E-02 6.5054395E-03 -2.1895008E-03 4.2267630E-04 12 1.0411168E+02 -2.0244592E-02 8.2022625E-03 -2.7856286E-03 5.4153902E-04 13 5.0527492E+01 -1.3852597E-02 7.7838500E-03 -2.7840594E-03 5.3917857E-04 14 2.4852468E+01 -4.4225382E-03 2.7081093E-03 -9.6563487E-04 1.9248419E-04 15 1.1281025E+01 -3.4573874E-04 -5.4531626E-03 2.2311184E-03 -4.4740394E-04 16 5.5101664E+00 3.9037765E-06 -8.2774316E-03 4.9470564E-03 -1.0137731E-03 17 2.7055371E+00 -5.2053516E-06 -3.3531058E-03 3.0819145E-03 -6.7036947E-04 18 1.1205687E+00 1.4683731E-06 -2.1585189E-04 -2.1388861E-03 5.6106653E-04 19 5.2139026E-01 -2.8109852E-07 8.3154683E-06 -3.0691957E-03 8.0305488E-04 20 2.3381098E-01 1.0294943E-07 -3.7629529E-06 -8.3329893E-04 6.9064771E-04 21 4.0817699E-02 -1.4231852E-08 3.7362193E-07 -7.3146615E-06 -7.5659729E-04 22 2.0229714E-02 1.0310359E-08 -2.6623774E-07 3.1504450E-06 -4.1198631E-04 23 1.1285735E-02 -3.1128178E-09 8.0490042E-08 -8.4696081E-07 -5.8702236E-05 2p- 3p- 4p- 1 9.5333090E+03 -4.0257619E-05 1.2252191E-05 -1.7257756E-06 2 1.8520814E+03 -1.9623520E-04 6.0041532E-05 -8.4230035E-06 3 5.4642507E+02 -6.6747607E-04 2.0389574E-04 -2.8728061E-05 4 1.9669470E+02 -1.8212146E-03 5.6260903E-04 -7.8969932E-05 5 7.9641118E+01 -4.0544269E-03 1.2660679E-03 -1.7868915E-04 6 3.4883243E+01 -7.1890431E-03 2.3233394E-03 -3.2685870E-04 7 1.6044789E+01 -9.4248713E-03 3.1264764E-03 -4.4381257E-04 8 7.5756316E+00 -8.4270133E-03 3.0134314E-03 -4.2506139E-04 9 3.6339711E+00 -3.9494306E-03 1.0841665E-03 -1.5334548E-04 10 1.7032864E+00 -5.8554794E-04 -1.9933024E-03 3.2798090E-04 11 8.0987231E-01 -7.5348384E-06 -3.0753865E-03 4.6735989E-04 12 3.8207316E-01 -2.3826454E-06 -1.9994555E-03 3.8659603E-04 13 1.7742204E-01 1.6368388E-06 -5.2693403E-04 1.3972594E-04 14 5.1869095E-02 4.9328959E-07 -1.7447635E-05 -5.0017410E-04 15 2.2584355E-02 5.2717601E-08 3.0317581E-06 -7.1866949E-04 16 1.0227585E-02 2.2431410E-07 -7.3427957E-07 -2.0626276E-04 2p+ 3p+ 4p+ 1 9.5333090E+03 -3.4065005E-05 1.0357513E-05 -1.4650087E-06 2 1.8520814E+03 -1.8018924E-04 5.5105941E-05 -7.7619442E-06 3 5.4642507E+02 -6.3614632E-04 1.9418803E-04 -2.7467965E-05 4 1.9669470E+02 -1.7673916E-03 5.4563359E-04 -7.6906092E-05 5 7.9641118E+01 -3.9769855E-03 1.2409570E-03 -1.7581925E-04 6 3.4883243E+01 -7.1064153E-03 2.2945678E-03 -3.2417467E-04 7 1.6044789E+01 -9.3806626E-03 3.1089627E-03 -4.4293411E-04 8 7.5756316E+00 -8.4527257E-03 3.0205753E-03 -4.2805432E-04 9 3.6339711E+00 -4.0091098E-03 1.1242142E-03 -1.5951391E-04 10 1.7032864E+00 -6.0899231E-04 -1.9482442E-03 3.2123327E-04 11 8.0987231E-01 -1.0654122E-05 -3.0605606E-03 4.6763780E-04 12 3.8207316E-01 -3.8896270E-06 -2.0110441E-03 3.8747173E-04 13 1.7742204E-01 6.4890017E-07 -5.4078607E-04 1.4682997E-04 14 5.1869095E-02 -1.1206045E-07 -1.8521062E-05 -4.9369019E-04 15 2.2584355E-02 5.1447761E-08 3.2869522E-06 -7.2022232E-04 16 1.0227585E-02 -1.1715476E-08 -7.6733124E-07 -2.0833260E-04 ** Ca 40 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 3.2463354E+07 2.3859450E-06 -6.9917394E-07 2.4105103E-07 -5.7701352E-08 2 4.4283786E+06 1.0454103E-05 -3.0660722E-06 1.0568572E-06 -2.5293999E-07 3 9.0075194E+05 4.0715551E-05 -1.1959289E-05 4.1250714E-06 -9.8760005E-07 4 2.2963454E+05 1.4930539E-04 -4.3877324E-05 1.5123147E-05 -3.6189081E-06 5 6.8474779E+04 5.1699750E-04 -1.5221789E-04 5.2534082E-05 -1.2580335E-05 6 2.2925980E+04 1.6806734E-03 -4.9513465E-04 1.7064135E-04 -4.0826014E-05 7 8.3945603E+03 5.1111191E-03 -1.5129156E-03 5.2263575E-04 -1.2519378E-04 8 3.3010531E+03 1.4505537E-02 -4.3206830E-03 1.4901714E-03 -3.5648145E-04 9 1.3760549E+03 3.8057934E-02 -1.1561170E-02 4.0066318E-03 -9.6036186E-04 10 6.0211872E+02 9.0339927E-02 -2.8440677E-02 9.8609930E-03 -2.3597908E-03 11 2.7435421E+02 1.8503506E-01 -6.3205952E-02 2.2199297E-02 -5.3317840E-03 12 1.2931415E+02 2.9945487E-01 -1.1920925E-01 4.2356363E-02 -1.0159763E-02 13 6.2643179E+01 3.2118798E-01 -1.7289575E-01 6.4154097E-02 -1.5532336E-02 14 3.0701877E+01 1.7004476E-01 -1.1448322E-01 4.3630202E-02 -1.0492131E-02 15 1.3956299E+01 2.4693265E-02 1.9821515E-01 -8.4444245E-02 2.0516585E-02 16 6.8812780E+00 -9.6197358E-04 5.4522575E-01 -3.2282649E-01 8.3565466E-02 17 3.4017437E+00 9.8417948E-04 3.7816448E-01 -3.5684487E-01 9.5190712E-02 18 1.5040332E+00 -4.5224420E-04 5.1329581E-02 2.0568139E-01 -6.4840951E-02 19 7.2676367E-01 1.7854523E-04 -2.0039780E-03 6.9423746E-01 -2.4495017E-01 20 3.3676514E-01 -8.5404152E-05 1.6696735E-03 3.6163385E-01 -2.8472619E-01 21 8.3322613E-02 3.2581542E-05 -4.0656852E-04 1.4027762E-02 3.6563644E-01 22 4.2074052E-02 -2.5012675E-05 2.8961415E-04 -5.9244649E-03 5.9296882E-01 23 2.0126925E-02 7.9454127E-06 -9.9857170E-05 1.5667406E-03 2.2533211E-01 2p- 3p- 4p- 1 1.1873024E+04 1.1914578E-04 -3.8797059E-05 8.0181912E-06 2 2.2575134E+03 6.5877268E-04 -2.1529726E-04 4.4420124E-05 3 6.5838843E+02 3.4736568E-03 -1.1343631E-03 2.3472643E-04 4 2.3541224E+02 1.5075466E-02 -4.9765941E-03 1.0272407E-03 5 9.4945524E+01 5.2488831E-02 -1.7515423E-02 3.6323700E-03 6 4.1496393E+01 1.4235256E-01 -4.9168954E-02 1.0183309E-02 7 1.9086708E+01 2.8132732E-01 -9.9954602E-02 2.0870466E-02 8 9.0290901E+00 3.7642447E-01 -1.4398896E-01 3.0011170E-02 9 4.3494092E+00 2.6522273E-01 -8.0735951E-02 1.6596300E-02 10 2.0610803E+00 6.2188194E-02 1.8674807E-01 -4.6908018E-02 11 9.9836512E-01 1.8224262E-03 4.2903249E-01 -9.9984883E-02 12 4.8886881E-01 8.3105456E-04 3.8968709E-01 -1.2196092E-01 13 2.3984075E-01 -2.5469456E-04 1.4094746E-01 -2.9680950E-02 14 9.2704320E-02 7.6224372E-05 1.1721309E-02 3.2853636E-01 15 4.0080859E-02 -4.6348724E-05 -4.5510190E-04 5.6147390E-01 16 1.7370592E-02 1.2328913E-05 5.0136518E-04 2.3709627E-01 2p+ 3p+ 4p+ 1 1.1873024E+04 3.9610708E-05 -1.2886986E-05 2.6708256E-06 2 2.2575134E+03 4.6673666E-04 -1.5268633E-04 3.1542838E-05 3 6.5838843E+02 3.0367067E-03 -9.9167553E-04 2.0557259E-04 4 2.3541224E+02 1.4181027E-02 -4.6823842E-03 9.6811688E-04 5 9.4945524E+01 5.0801531E-02 -1.6952661E-02 3.5213981E-03 6 4.1496393E+01 1.3981298E-01 -4.8286348E-02 1.0017638E-02 7 1.9086708E+01 2.7904934E-01 -9.9131897E-02 2.0729705E-02 8 9.0290901E+00 3.7689714E-01 -1.4419636E-01 3.0111329E-02 9 4.3494092E+00 2.6886907E-01 -8.3615076E-02 1.7250144E-02 10 2.0610803E+00 6.4320531E-02 1.8200345E-01 -4.5771357E-02 11 9.9836512E-01 1.9365926E-03 4.2699277E-01 -9.9658847E-02 12 4.8886881E-01 8.8838842E-04 3.9255056E-01 -1.2237316E-01 13 2.3984075E-01 -2.7936591E-04 1.4488168E-01 -3.2894877E-02 14 9.2704320E-02 8.5957795E-05 1.2380245E-02 3.2417321E-01 15 4.0080859E-02 -5.1617866E-05 -5.1573455E-04 5.6266658E-01 16 1.7370592E-02 1.3909782E-05 5.3305021E-04 2.4136518E-01 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 3.2463354E+07 -1.2542408E-05 3.6727506E-06 -1.2663957E-06 3.0317745E-07 2 4.4283786E+06 -4.7038637E-05 1.3767736E-05 -4.7436941E-06 1.1351472E-06 3 9.0075194E+05 -1.3016301E-04 3.8123679E-05 -1.3148340E-05 3.1481444E-06 4 2.2963454E+05 -3.1558755E-04 9.2376244E-05 -3.1821247E-05 7.6136002E-06 5 6.8474779E+04 -6.9542117E-04 2.0385692E-04 -7.0331768E-05 1.6842609E-05 6 2.2925980E+04 -1.4279951E-03 4.1866769E-04 -1.4420317E-04 3.4496733E-05 7 8.3945603E+03 -2.7643377E-03 8.1430223E-04 -2.8117484E-04 6.7351896E-05 8 3.3010531E+03 -5.0690042E-03 1.5025415E-03 -5.1793075E-04 1.2388935E-04 9 1.3760549E+03 -8.7414151E-03 2.6431212E-03 -9.1558321E-04 2.1945013E-04 10 6.0211872E+02 -1.3873833E-02 4.3485167E-03 -1.5070148E-03 3.6061293E-04 11 2.7435421E+02 -1.9303341E-02 6.5670177E-03 -2.3055618E-03 5.5372210E-04 12 1.2931415E+02 -2.1526738E-02 8.5371815E-03 -3.0322389E-03 7.2729003E-04 13 6.2643179E+01 -1.6103361E-02 8.6387653E-03 -3.2045430E-03 7.7582474E-04 14 3.0701877E+01 -5.9742508E-03 4.0131592E-03 -1.5294958E-03 3.6781881E-04 15 1.3956299E+01 -5.8505852E-04 -4.6750149E-03 1.9905435E-03 -4.8358564E-04 16 6.8812780E+00 1.6040493E-05 -9.0397379E-03 5.3502698E-03 -1.3848856E-03 17 3.4017437E+00 -1.1507204E-05 -4.4093854E-03 4.1595233E-03 -1.1095760E-03 18 1.5040332E+00 3.5163917E-06 -3.9801539E-04 -1.5938233E-03 5.0242674E-04 19 7.2676367E-01 -9.6514335E-07 1.0819574E-05 -3.7403527E-03 1.3196650E-03 20 3.3676514E-01 3.1399244E-07 -6.1314018E-06 -1.3263116E-03 1.0442085E-03 21 8.3322613E-02 -5.9512494E-08 7.4443340E-07 -2.5594998E-05 -6.6699462E-04 22 4.2074052E-02 3.2426822E-08 -3.7755937E-07 7.6833811E-06 -7.6866611E-04 23 2.0126925E-02 -7.1086801E-09 9.0217852E-08 -1.4057963E-06 -2.0202591E-04 2p- 3p- 4p- 1 1.1873024E+04 -3.9036433E-05 1.2699676E-05 -2.6272752E-06 2 2.2575134E+03 -1.9238546E-04 6.2914682E-05 -1.2975772E-05 3 6.5838843E+02 -6.6043269E-04 2.1563920E-04 -4.4627296E-05 4 2.3541224E+02 -1.8222281E-03 6.0158419E-04 -1.2416913E-04 5 9.4945524E+01 -4.1132957E-03 1.3725758E-03 -2.8465361E-04 6 4.1496393E+01 -7.4352039E-03 2.5683360E-03 -5.3192100E-04 7 1.9086708E+01 -9.9975871E-03 3.5525455E-03 -7.4178328E-04 8 9.0290901E+00 -9.2127785E-03 3.5248523E-03 -7.3468198E-04 9 4.3494092E+00 -4.5044261E-03 1.3718956E-03 -2.8203233E-04 10 2.0610803E+00 -7.2321431E-04 -2.1878313E-03 5.4949454E-04 11 9.9836512E-01 -1.1805041E-05 -3.4977932E-03 8.1512943E-04 12 4.8886881E-01 -3.0030612E-06 -2.2231785E-03 6.9575793E-04 13 2.3984075E-01 2.1656943E-06 -5.6330965E-04 1.1863254E-04 14 9.2704320E-02 6.0054425E-07 -2.9198133E-05 -8.1608594E-04 15 4.0080859E-02 2.2018551E-07 7.2741639E-07 -9.1709778E-04 16 1.7370592E-02 3.3297649E-07 -5.7489514E-07 -2.5493428E-04 2p+ 3p+ 4p+ 1 1.1873024E+04 -3.2190400E-05 1.0466201E-05 -2.1692987E-06 2 2.2575134E+03 -1.7434595E-04 5.7012203E-05 -1.1776865E-05 3 6.5838843E+02 -6.2488525E-04 2.0396777E-04 -4.2281490E-05 4 2.3541224E+02 -1.7606019E-03 5.8109895E-04 -1.2014091E-04 5 9.4945524E+01 -4.0234530E-03 1.3421236E-03 -2.7877778E-04 6 4.1496393E+01 -7.3368847E-03 2.5330620E-03 -5.2550114E-04 7 1.9086708E+01 -9.9414884E-03 3.5307134E-03 -7.3830063E-04 8 9.0290901E+00 -9.2396837E-03 3.5341173E-03 -7.3798711E-04 9 4.3494092E+00 -4.5759734E-03 1.4229545E-03 -2.9356936E-04 10 2.0610803E+00 -7.5360730E-04 -2.1315266E-03 5.3603784E-04 11 9.9836512E-01 -1.5804193E-05 -3.4808102E-03 8.1239418E-04 12 4.8886881E-01 -5.0613058E-06 -2.2393355E-03 6.9806815E-04 13 2.3984075E-01 1.1127570E-06 -5.7890678E-04 1.3143961E-04 14 9.2704320E-02 -2.1201946E-07 -3.0754310E-05 -8.0527722E-04 15 4.0080859E-02 8.3526856E-08 8.4225881E-07 -9.1905228E-04 16 1.7370592E-02 -1.4690808E-08 -5.7313499E-07 -2.5953929E-04 Spin-free Dirac-Hartree-Fock basis sets ======================================= ** K 39 ** Large component functions ------------------------- 1s 2s 3s 4s 1 2.7097958E+07 2.3802296E-06 -6.8965325E-07 2.2732146E-07 -4.3892152E-08 2 3.5928564E+06 1.0849696E-05 -3.1461269E-06 1.0365869E-06 -2.0020447E-07 3 7.2226381E+05 4.3814834E-05 -1.2723748E-05 4.1965077E-06 -8.1013046E-07 4 1.8339759E+05 1.6515285E-04 -4.7975129E-05 1.5802204E-05 -3.0528600E-06 5 5.4648120E+04 5.8199389E-04 -1.6938734E-04 5.5909363E-05 -1.0790324E-05 6 1.8309134E+04 1.9109708E-03 -5.5647984E-04 1.8323458E-04 -3.5411645E-05 7 6.7125014E+03 5.8379544E-03 -1.7089457E-03 5.6474968E-04 -1.0896462E-04 8 2.6437193E+03 1.6571106E-02 -4.8846485E-03 1.6092820E-03 -3.1116524E-04 9 1.1038349E+03 4.3281940E-02 -1.3040705E-02 4.3256087E-03 -8.3450140E-04 10 4.8367767E+02 1.0157781E-01 -3.1840536E-02 1.0546072E-02 -2.0416096E-03 11 2.2062455E+02 2.0317344E-01 -6.9724033E-02 2.3474403E-02 -4.5318193E-03 12 1.0411168E+02 3.1375592E-01 -1.2754781E-01 4.3331031E-02 -8.4238825E-03 13 5.0527492E+01 3.0765822E-01 -1.7339697E-01 6.2033593E-02 -1.2013986E-02 14 2.4852468E+01 1.3994792E-01 -8.5824145E-02 3.0595383E-02 -6.0988213E-03 15 1.1281025E+01 1.6237124E-02 2.5706533E-01 -1.0522199E-01 2.1100562E-02 16 5.5101664E+00 -2.6022382E-04 5.5789893E-01 -3.3354549E-01 6.8353000E-02 17 2.7055371E+00 4.9917390E-04 3.2246646E-01 -2.9645996E-01 6.4484652E-02 18 1.1205687E+00 -2.1867204E-04 3.2251010E-02 3.1974771E-01 -8.3878134E-02 19 5.2139026E-01 6.1224731E-05 -1.8191693E-03 6.7256647E-01 -1.7597651E-01 20 2.3381098E-01 -3.3528040E-05 1.2300077E-03 2.7268240E-01 -2.2601211E-01 21 4.0817699E-02 1.1057697E-05 -2.9162412E-04 5.7262683E-03 5.9256805E-01 22 2.0229714E-02 -1.1356725E-05 2.9477507E-04 -3.5016861E-03 4.5835186E-01 23 1.1285735E-02 4.5786702E-06 -1.1910470E-04 1.2598457E-03 8.7437540E-02 2p 3p 4p 1 9.5333090E+03 7.1063847E-05 -2.1633084E-05 3.0532786E-06 2 1.8520814E+03 5.8878224E-04 -1.8009053E-04 2.5337457E-05 3 5.4642507E+02 3.5201511E-03 -1.0751429E-03 1.5187020E-04 4 1.9669470E+02 1.5830217E-02 -4.8891685E-03 6.8818421E-04 5 7.9641118E+01 5.5313803E-02 -1.7267977E-02 2.4433716E-03 6 3.4883243E+01 1.4842918E-01 -4.7948027E-02 6.7645601E-03 7 1.6044789E+01 2.8781671E-01 -9.5429697E-02 1.3579251E-02 8 7.5756316E+00 3.7622171E-01 -1.3448391E-01 1.9028484E-02 9 3.6339711E+00 2.5660500E-01 -7.1453449E-02 1.0127274E-02 10 1.7032864E+00 5.6576054E-02 1.8437921E-01 -3.0380576E-02 11 8.0987231E-01 1.4231876E-03 4.1751201E-01 -6.3678372E-02 12 3.8207316E-01 7.5710616E-04 3.9800580E-01 -7.6774087E-02 13 1.7742204E-01 -1.8414741E-04 1.5600045E-01 -4.2037510E-02 14 5.1869095E-02 5.8723678E-05 9.7606408E-03 2.6685643E-01 15 2.2584355E-02 -4.1004783E-05 -2.6105495E-03 5.8699396E-01 16 1.0227585E-02 1.3941297E-05 9.0632360E-04 2.5166066E-01 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 2.7097958E+07 3.9566214E-07 -1.1455638E-07 3.7768424E-08 -7.2912047E-09 2 3.5928564E+06 4.0588557E-06 -1.1745743E-06 3.8680249E-07 -7.4717086E-08 3 7.2226381E+05 2.5113557E-05 -7.2729534E-06 2.3987267E-06 -4.6298870E-07 4 1.8339759E+05 1.2083217E-04 -3.4969611E-05 1.1511565E-05 -2.2241179E-06 5 5.4648120E+04 4.8743756E-04 -1.4129633E-04 4.6625968E-05 -8.9974675E-06 6 1.8309134E+04 1.7272000E-03 -5.0075667E-04 1.6479341E-04 -3.1848330E-05 7 6.7125014E+03 5.5115304E-03 -1.6063517E-03 5.3065649E-04 -1.0237696E-04 8 2.6437193E+03 1.6049509E-02 -4.7102700E-03 1.5510562E-03 -2.9990305E-04 9 1.1038349E+03 4.2560870E-02 -1.2770322E-02 4.2343349E-03 -8.1683782E-04 10 4.8367767E+02 1.0079445E-01 -3.1471478E-02 1.0419516E-02 -2.0170596E-03 11 2.2062455E+02 2.0267780E-01 -6.9303442E-02 2.3325047E-02 -4.5027727E-03 12 1.0411168E+02 3.1395239E-01 -1.2720060E-01 4.3199394E-02 -8.3980784E-03 13 5.0527492E+01 3.0836927E-01 -1.7327487E-01 6.1975372E-02 -1.2002382E-02 14 2.4852468E+01 1.4037465E-01 -8.5956974E-02 3.0649588E-02 -6.1095025E-03 15 1.1281025E+01 1.6288231E-02 2.5690985E-01 -1.0511209E-01 2.1077910E-02 16 5.5101664E+00 -2.6311077E-04 5.5797942E-01 -3.3347982E-01 6.8337188E-02 17 2.7055371E+00 5.0075142E-04 3.2256842E-01 -2.9648043E-01 6.4489304E-02 18 1.1205687E+00 -2.1949137E-04 3.2264570E-02 3.1972447E-01 -8.3869667E-02 19 5.2139026E-01 6.1597711E-05 -1.8220591E-03 6.7258481E-01 -1.7597604E-01 20 2.3381098E-01 -3.3688932E-05 1.2313569E-03 2.7269017E-01 -2.2601201E-01 21 4.0817699E-02 1.1146322E-05 -2.9260066E-04 5.7281720E-03 5.9256520E-01 22 2.0229714E-02 -1.1470213E-05 2.9616993E-04 -3.5043102E-03 4.5835582E-01 23 1.1285735E-02 4.6363826E-06 -1.1987892E-04 1.2613007E-03 8.7436168E-02 2p 3p 4p 1 9.5333090E+03 4.5309173E-05 -1.3780980E-05 1.9464903E-06 2 1.8520814E+03 5.2821739E-04 -1.6156647E-04 2.2726434E-05 3 5.4642507E+02 3.3897803E-03 -1.0350003E-03 1.4620766E-04 4 1.9669470E+02 1.5601611E-02 -4.8176013E-03 6.7808255E-04 5 7.9641118E+01 5.4974479E-02 -1.7158240E-02 2.4278409E-03 6 3.4883243E+01 1.4804686E-01 -4.7816797E-02 6.7459363E-03 7 1.6044789E+01 2.8749591E-01 -9.5311856E-02 1.3562438E-02 8 7.5756316E+00 3.7604055E-01 -1.3440907E-01 1.9017779E-02 9 3.6339711E+00 2.5649724E-01 -7.1431350E-02 1.0124465E-02 10 1.7032864E+00 5.6456886E-02 1.8437865E-01 -3.0379531E-02 11 8.0987231E-01 1.3091418E-03 4.1752140E-01 -6.3678971E-02 12 3.8207316E-01 6.7175856E-04 3.9801866E-01 -7.6774788E-02 13 1.7742204E-01 -2.8438443E-04 1.5601450E-01 -4.2039629E-02 14 5.1869095E-02 -4.8084433E-05 9.7718768E-03 2.6685299E-01 15 2.2584355E-02 -4.2280510E-05 -2.6102177E-03 5.8699391E-01 16 1.0227585E-02 -8.0962704E-05 9.1624086E-04 2.5165838E-01 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 2.7097958E+07 6.6299091E-06 -1.9330117E-06 6.3962435E-07 -1.2305153E-07 2 3.5928564E+06 2.2820376E-05 -6.5815560E-06 2.1611277E-06 -4.1941163E-07 3 7.2226381E+05 6.6675393E-05 -1.9211803E-05 6.3797700E-06 -1.2245190E-06 4 1.8339759E+05 1.9611898E-04 -5.5745543E-05 1.8307710E-05 -3.5523816E-06 5 5.4648120E+04 6.1223252E-04 -1.7533649E-04 5.8132034E-05 -1.1171753E-05 6 1.8309134E+04 1.9495880E-03 -5.5934938E-04 1.8383401E-04 -3.5598145E-05 7 6.7125014E+03 5.9527203E-03 -1.7306590E-03 5.7271431E-04 -1.1034208E-04 8 2.6437193E+03 1.6889093E-02 -4.9561651E-03 1.6316152E-03 -3.1571675E-04 9 1.1038349E+03 4.3909772E-02 -1.3209320E-02 4.3831017E-03 -8.4510876E-04 10 4.8367767E+02 1.0249908E-01 -3.2104960E-02 1.0630713E-02 -2.0585352E-03 11 2.2062455E+02 2.0415564E-01 -7.0073314E-02 2.3595793E-02 -4.5545052E-03 12 1.0411168E+02 3.1435791E-01 -1.2787505E-01 4.3446175E-02 -8.4472527E-03 13 5.0527492E+01 3.0760877E-01 -1.7358354E-01 6.2110900E-02 -1.2028428E-02 14 2.4852468E+01 1.3969517E-01 -8.5709835E-02 3.0560726E-02 -6.0926992E-03 15 1.1281025E+01 1.6168259E-02 2.5727669E-01 -1.0529927E-01 2.1116216E-02 16 5.5101664E+00 -2.8012796E-04 5.5798941E-01 -3.3362994E-01 6.8370826E-02 17 2.7055371E+00 4.9819936E-04 3.2241900E-01 -2.9644543E-01 6.4482279E-02 18 1.1205687E+00 -2.2063342E-04 3.2239614E-02 3.1978464E-01 -8.3886361E-02 19 5.2139026E-01 6.1474632E-05 -1.8236144E-03 6.7257277E-01 -1.7597944E-01 20 2.3381098E-01 -3.3921291E-05 1.2309264E-03 2.7267713E-01 -2.2601176E-01 21 4.0817699E-02 1.1062014E-05 -2.9198210E-04 5.7262983E-03 5.9257012E-01 22 2.0229714E-02 -1.1439538E-05 2.9511643E-04 -3.5025872E-03 4.5835127E-01 23 1.1285735E-02 4.5995443E-06 -1.1924553E-04 1.2601507E-03 8.7437493E-02 2p 3p 4p 1 9.5333090E+03 7.1780787E-05 -2.1789232E-05 3.0819440E-06 2 1.8520814E+03 5.9168914E-04 -1.8090402E-04 2.5430687E-05 3 5.4642507E+02 3.5408672E-03 -1.0810290E-03 1.5274290E-04 4 1.9669470E+02 1.5893607E-02 -4.9083335E-03 6.9080212E-04 5 7.9641118E+01 5.5437457E-02 -1.7305891E-02 2.4488436E-03 6 3.4883243E+01 1.4859979E-01 -4.8004124E-02 6.7723471E-03 7 1.6044789E+01 2.8796116E-01 -9.5479302E-02 1.3586499E-02 8 7.5756316E+00 3.7628451E-01 -1.3451433E-01 1.9032727E-02 9 3.6339711E+00 2.5659216E-01 -7.1448109E-02 1.0126673E-02 10 1.7032864E+00 5.6564333E-02 1.8440169E-01 -3.0384219E-02 11 8.0987231E-01 1.4215247E-03 4.1752309E-01 -6.3679843E-02 12 3.8207316E-01 7.5712676E-04 3.9800664E-01 -7.6774938E-02 13 1.7742204E-01 -1.8424366E-04 1.5599890E-01 -4.2037293E-02 14 5.1869095E-02 5.8744390E-05 9.7605210E-03 2.6685719E-01 15 2.2584355E-02 -4.1021972E-05 -2.6106748E-03 5.8699437E-01 16 1.0227585E-02 1.3949263E-05 9.0635758E-04 2.5166052E-01 ** Ca 40 ** Large component functions ------------------------- 1s 2s 3s 4s 1 3.2463354E+07 2.3859474E-06 -6.9917524E-07 2.4105093E-07 -5.7700823E-08 2 4.4283786E+06 1.0454112E-05 -3.0660778E-06 1.0568568E-06 -2.5293767E-07 3 9.0075194E+05 4.0715596E-05 -1.1959312E-05 4.1250700E-06 -9.8759101E-07 4 2.2963454E+05 1.4930550E-04 -4.3877404E-05 1.5123140E-05 -3.6188749E-06 5 6.8474779E+04 5.1699815E-04 -1.5221818E-04 5.2534068E-05 -1.2580220E-05 6 2.2925980E+04 1.6806745E-03 -4.9513556E-04 1.7064126E-04 -4.0825640E-05 7 8.3945603E+03 5.1111267E-03 -1.5129186E-03 5.2263567E-04 -1.2519264E-04 8 3.3010531E+03 1.4505543E-02 -4.3206911E-03 1.4901706E-03 -3.5647821E-04 9 1.3760549E+03 3.8058007E-02 -1.1561194E-02 4.0066322E-03 -9.6035333E-04 10 6.0211872E+02 9.0339950E-02 -2.8440741E-02 9.8609908E-03 -2.3597703E-03 11 2.7435421E+02 1.8503569E-01 -6.3206136E-02 2.2199321E-02 -5.3317411E-03 12 1.2931415E+02 2.9945469E-01 -1.1920964E-01 4.2356394E-02 -1.0159686E-02 13 6.2643179E+01 3.2118868E-01 -1.7289623E-01 6.4154190E-02 -1.5532212E-02 14 3.0701877E+01 1.7004341E-01 -1.1448239E-01 4.3629648E-02 -1.0491926E-02 15 1.3956299E+01 2.4693355E-02 1.9821684E-01 -8.4444521E-02 2.0516526E-02 16 6.8812780E+00 -9.6216265E-04 5.4522739E-01 -3.2282736E-01 8.3564897E-02 17 3.4017437E+00 9.8430827E-04 3.7816251E-01 -3.5684399E-01 9.5189861E-02 18 1.5040332E+00 -4.5231741E-04 5.1327882E-02 2.0568479E-01 -6.4842544E-02 19 7.2676367E-01 1.7858422E-04 -2.0036526E-03 6.9423804E-01 -2.4494554E-01 20 3.3676514E-01 -8.5419329E-05 1.6695179E-03 3.6163144E-01 -2.8472608E-01 21 8.3322613E-02 3.2587972E-05 -4.0646016E-04 1.4026591E-02 3.6563086E-01 22 4.2074052E-02 -2.5017733E-05 2.8952872E-04 -5.9239298E-03 5.9297155E-01 23 2.0126925E-02 7.9469506E-06 -9.9830246E-05 1.5665310E-03 2.2533413E-01 2p 3p 4p 1 1.1873024E+04 6.5519805E-05 -2.1327287E-05 4.4145996E-06 2 2.2575134E+03 5.2965127E-04 -1.7319907E-04 3.5765700E-05 3 6.5838843E+02 3.1804124E-03 -1.0386045E-03 2.1516791E-04 4 2.3541224E+02 1.4476288E-02 -4.7795130E-03 9.8764116E-04 5 9.4945524E+01 5.1360206E-02 -1.7139017E-02 3.5581350E-03 6 4.1496393E+01 1.4065689E-01 -4.8579712E-02 1.0072639E-02 7 1.9086708E+01 2.7981030E-01 -9.9406920E-02 2.0776610E-02 8 9.0290901E+00 3.7674757E-01 -1.4413155E-01 3.0078510E-02 9 4.3494092E+00 2.6765809E-01 -8.2663218E-02 1.7033596E-02 10 2.0610803E+00 6.3606200E-02 1.8358276E-01 -4.6149300E-02 11 9.9836512E-01 1.8976614E-03 4.2768008E-01 -9.9767919E-02 12 4.8886881E-01 8.6918756E-04 3.9160604E-01 -1.2223786E-01 13 2.3984075E-01 -2.7109457E-04 1.4356611E-01 -3.1829284E-02 14 9.2704320E-02 8.2691439E-05 1.2157391E-02 3.2562620E-01 15 4.0080859E-02 -4.9849285E-05 -4.9503157E-04 5.6227894E-01 16 1.7370592E-02 1.3379087E-05 5.2229476E-04 2.3994062E-01 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 3.2463354E+07 3.4832828E-07 -1.0199986E-07 3.5170342E-08 -8.4197701E-09 2 4.4283786E+06 3.5370134E-06 -1.0352493E-06 3.5669588E-07 -8.5355171E-08 3 9.0075194E+05 2.1701487E-05 -6.3561922E-06 2.1921597E-06 -5.2487038E-07 4 2.2963454E+05 1.0420908E-04 -3.0503276E-05 1.0507572E-05 -2.5140359E-06 5 6.8474779E+04 4.2052049E-04 -1.2327215E-04 4.2529483E-05 -1.0184602E-05 6 2.2925980E+04 1.4923374E-03 -4.3753247E-04 1.5070047E-04 -3.6050727E-05 7 8.3945603E+03 4.7741577E-03 -1.4063438E-03 4.8560306E-04 -1.1631907E-04 8 3.3010531E+03 1.3960487E-02 -4.1381385E-03 1.4264259E-03 -3.4119901E-04 9 1.3760549E+03 3.7287964E-02 -1.1274677E-02 3.9055660E-03 -9.3609108E-04 10 6.0211872E+02 8.9466301E-02 -2.8041744E-02 9.7180770E-03 -2.3254147E-03 11 2.7435421E+02 1.8440897E-01 -6.2736114E-02 2.2025481E-02 -5.2897668E-03 12 1.2931415E+02 2.9954279E-01 -1.1879465E-01 4.2193417E-02 -1.0120112E-02 13 6.2643179E+01 3.2194708E-01 -1.7271105E-01 6.4066938E-02 -1.5510557E-02 14 3.0701877E+01 1.7060884E-01 -1.1460535E-01 4.3678169E-02 -1.0503816E-02 15 1.3956299E+01 2.4781045E-02 1.9801850E-01 -8.4312512E-02 2.0482883E-02 16 6.8812780E+00 -9.6775793E-04 5.4528886E-01 -3.2273517E-01 8.3537287E-02 17 3.4017437E+00 9.8736786E-04 3.7829361E-01 -3.5685827E-01 9.5193311E-02 18 1.5040332E+00 -4.5377397E-04 5.1352397E-02 2.0564712E-01 -6.4827416E-02 19 7.2676367E-01 1.7917993E-04 -2.0079222E-03 6.9425712E-01 -2.4494179E-01 20 3.3676514E-01 -8.5631282E-05 1.6717048E-03 3.6164555E-01 -2.8472624E-01 21 8.3322613E-02 3.2629379E-05 -4.0797353E-04 1.4029477E-02 3.6562701E-01 22 4.2074052E-02 -2.5019494E-05 2.9117431E-04 -5.9266611E-03 5.9297526E-01 23 2.0126925E-02 7.9299997E-06 -1.0059798E-04 1.5677607E-03 2.2533376E-01 2p 3p 4p 1 1.1873024E+04 3.8726591E-05 -1.2594121E-05 2.6086596E-06 2 2.2575134E+03 4.6503056E-04 -1.5207084E-04 3.1396162E-05 3 6.5838843E+02 3.0409122E-03 -9.9268703E-04 2.0566371E-04 4 2.3541224E+02 1.4227258E-02 -4.6961913E-03 9.7037674E-04 5 9.4945524E+01 5.0985170E-02 -1.7009398E-02 3.5311922E-03 6 4.1496393E+01 1.4022257E-01 -4.8420311E-02 1.0039365E-02 7 1.9086708E+01 2.7943833E-01 -9.9260256E-02 2.0745797E-02 8 9.0290901E+00 3.7653292E-01 -1.4403635E-01 3.0058389E-02 9 4.3494092E+00 2.6753876E-01 -8.2636289E-02 1.7028787E-02 10 2.0610803E+00 6.3471245E-02 1.8357992E-01 -4.6146424E-02 11 9.9836512E-01 1.7746186E-03 4.2768950E-01 -9.9767850E-02 12 4.8886881E-01 7.6707435E-04 3.9162284E-01 -1.2223892E-01 13 2.3984075E-01 -3.6604434E-04 1.4358079E-01 -3.1833381E-02 14 9.2704320E-02 -2.3489033E-05 1.2168449E-02 3.2562066E-01 15 4.0080859E-02 -7.8932148E-05 -4.9171783E-04 5.6227792E-01 16 1.7370592E-02 -9.3883558E-05 5.3339877E-04 2.3993653E-01 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 3.2463354E+07 6.7858871E-06 -2.0026083E-06 6.9205277E-07 -1.6576286E-07 2 4.4283786E+06 2.3106642E-05 -6.7546703E-06 2.3241905E-06 -5.5599412E-07 3 9.0075194E+05 6.6177206E-05 -1.9346190E-05 6.7047395E-06 -1.6054372E-06 4 2.2963454E+05 1.8743957E-04 -5.4047598E-05 1.8606913E-05 -4.4477767E-06 5 6.8474779E+04 5.6083810E-04 -1.6264041E-04 5.6323632E-05 -1.3485317E-05 6 2.2925980E+04 1.7343632E-03 -5.0302662E-04 1.7317616E-04 -4.1402037E-05 7 8.3945603E+03 5.2330007E-03 -1.5372265E-03 5.3159264E-04 -1.2734654E-04 8 3.3010531E+03 1.4821893E-02 -4.3919665E-03 1.5139096E-03 -3.6210481E-04 9 1.3760549E+03 3.8697938E-02 -1.1733237E-02 4.0672964E-03 -9.7477183E-04 10 6.0211872E+02 9.1313703E-02 -2.8719230E-02 9.9550242E-03 -2.3822038E-03 11 2.7435421E+02 1.8613469E-01 -6.3587885E-02 2.2336751E-02 -5.3647607E-03 12 1.2931415E+02 3.0021630E-01 -1.1958901E-01 4.2496581E-02 -1.0193526E-02 13 6.2643179E+01 3.2123467E-01 -1.7314371E-01 6.4256144E-02 -1.5557251E-02 14 3.0701877E+01 1.6975236E-01 -1.1439536E-01 4.3607649E-02 -1.0486552E-02 15 1.3956299E+01 2.4590960E-02 1.9845342E-01 -8.4533069E-02 2.0537712E-02 16 6.8812780E+00 -9.8871312E-04 5.4536564E-01 -3.2293565E-01 8.3594131E-02 17 3.4017437E+00 9.8353469E-04 3.7811207E-01 -3.5684342E-01 9.5190558E-02 18 1.5040332E+00 -4.5528705E-04 5.1308929E-02 2.0573305E-01 -6.4855404E-02 19 7.2676367E-01 1.7903503E-04 -2.0094161E-03 6.9425321E-01 -2.4495301E-01 20 3.3676514E-01 -8.6041329E-05 1.6706331E-03 3.6162380E-01 -2.8472519E-01 21 8.3322613E-02 3.2617565E-05 -4.0702039E-04 1.4026032E-02 3.6563391E-01 22 4.2074052E-02 -2.5144450E-05 2.8993709E-04 -5.9251401E-03 5.9297168E-01 23 2.0126925E-02 7.9671044E-06 -1.0000572E-04 1.5669627E-03 2.2533372E-01 2p 3p 4p 1 1.1873024E+04 6.6531485E-05 -2.1588929E-05 4.4772677E-06 2 2.2575134E+03 5.3265684E-04 -1.7409020E-04 3.5919941E-05 3 6.5838843E+02 3.2014535E-03 -1.0449610E-03 2.1654001E-04 4 2.3541224E+02 1.4543117E-02 -4.8010586E-03 9.9197788E-04 5 9.4945524E+01 5.1494428E-02 -1.7182922E-02 3.5673966E-03 6 4.1496393E+01 1.4084851E-01 -4.8646959E-02 1.0086408E-02 7 1.9086708E+01 2.7998013E-01 -9.9469470E-02 2.0789988E-02 8 9.0290901E+00 3.7682656E-01 -1.4417151E-01 3.0086849E-02 9 4.3494092E+00 2.6764541E-01 -8.2658035E-02 1.7032762E-02 10 2.0610803E+00 6.3591395E-02 1.8361148E-01 -4.6156304E-02 11 9.9836512E-01 1.8953906E-03 4.2769489E-01 -9.9770991E-02 12 4.8886881E-01 8.6920296E-04 3.9160690E-01 -1.2223974E-01 13 2.3984075E-01 -2.7124179E-04 1.4356382E-01 -3.1828330E-02 14 9.2704320E-02 8.2725814E-05 1.2157140E-02 3.2562786E-01 15 4.0080859E-02 -4.9870085E-05 -4.9517379E-04 5.6227945E-01 16 1.7370592E-02 1.3386568E-05 5.2232324E-04 2.3994042E-01 Exponents of 3s3p dipole polarization functions =============================================== s p d f K 1.2040741E-01 9.1368369E-02 1.8345448E-01 3.8383899E-01 Ca 1.6894574E-01 1.2032146E-01 2.4904485E-01 4.9581572E-01 Exponents of correlating functions ================================== 4s4p correlating functions -------------------------- d d f K 4.7202665E-02 Ca 2.1630925E-01 8.2512255E-02 1.4869188E-01 3s3p correlating functions -------------------------- d d f K 1.5692463E+00 5.4199210E-01 1.1340017E+00 Ca 1.9736734E+00 6.9772248E-01 1.3890742E+00 2s2p correlating functions -------------------------- d d f K 2.5981984E+01 8.1553691E+00 1.4967284E+01 Ca 2.9606466E+01 9.3284096E+00 1.7017925E+01