$basis * k ecp-18 dz.mod hay & wadt # derived from JCP 82, 270-298 (1985) # optimized for K2Cl # C.Ochsenfeld and R.Ahlrichs, Ber.Bunsenges.Phys.Chem. 98, 34 (1994) # SCF(2S) total energy is -.14424751675 a.u. # k (3s2p) / [2s2p] {21/11} * 2 s .20352906248 -.66072072328 .64866280694E-01 .37337099709 1 s .21011505139E-01 1.0000000000 1 p .20184528395 1.0000000000 1 p .29307700121E-01 1.0000000000 * cl ecp-10 dz.mod hay & wadt # derived from JCP 82, 270-298 (1985) # optimized for K2Cl # C.Ochsenfeld and R.Ahlrichs, Ber.Bunsenges.Phys.Chem. 98, 34 (1994) # SCF(2P) total energy is -14.685898112 a.u. # cl (4s4p1d) / [2s2p1d] {31/31/1} * 3 s 1.9664880283 -.38558415252 .95909054690 .31267720181 .31406742252 .72058116599 1 s .10005437872 1.0000000000 3 p 5.7224372658 -.39646493153E-01 .73292219680 .40822251484 .27208478097 .50874582211 1 p .10233273376 1.0000000000 1 d .17006893967 1.0000000000 * $ecp # W.R.Wadt and P.J.Hay, J.Chem.Phys.82, 270-298 (1985) # not modified * k ecp-18 * ncore = 18 lmax = 2 # coefficient r^n exponent d -18.0000000 1 107.3810865 -63.7625207 2 19.9413498 -15.6426437 2 4.2697333 -5.0502393 2 1.0926291 -.8055766 2 .3594045 s-d 3.0000000 0 27.1076482 22.9220976 1 10.9915385 32.8399986 2 3.1237645 15.5672939 2 1.7372696 5.2099815 2 .4999159 p-d 5.0000000 0 6.6617383 14.0261987 1 2.1231073 8.4093418 2 .8214406 -4.3049715 2 .4472918 5.0151840 2 .3568265 * cl ecp-10 * ncore = 10 lmax = 2 # coefficient r^n exponent d -10.0000000 1 94.8130000 -66.2729170 2 165.6440000 -28.9685950 2 30.8317000 -12.8663370 2 10.5841000 -1.7102170 2 3.7704000 s-d 3.0000000 0 128.8391000 12.8528510 1 120.3786000 275.6723980 2 63.5622000 115.6777120 2 18.0695000 35.0606090 2 3.8142000 p-d 5.0000000 0 216.5263000 7.4794860 1 46.5723000 613.0320000 2 147.4685000 280.8006850 2 48.9869000 107.8788240 2 13.2096000 15.3439560 2 3.1831000 * $end