# ccECPs of pseudopotentiallibrary.org converted for CASINO, each one proved. # Library: github.com/QMCPACK/pseudopotentiallibrary at 3c9b6bab3aa37354b7f7deca10772f5f3d2e94b5. # Converter: CASINO's utils/pseudo_converters/nwchem/nwchem_pp_convert.py, v3.1.532 (git blob 5ad3db93e8b122009000a8033c8a279b6ca6c5f0). # Columns: file; element; Z; core electrons; Z_eff; local channel l; spin-orbit block left # out; source file in the library; its last commit there and date; its sha256; this file's # sha256; TEST 1, the largest error of the tabulated potential (every channel, every grid # point) as a fraction of the 13-figure round-off bar (pass <= 1); TEST 2, the atom: its HF # state; E_HF (PySCF 2.14.0, ccECP cc-pVDZ); E_VMC (CASINO, no Jastrow) +/- sigma; the # difference in mHa and in sigmas; VMC steps. Ag/ccECP/ag_pp.data Ag 47 28 19 L3 so:yes recipes/Ag/ccECP/Ag.ccECP.nwchem 9656838 2022-07-11 a1a2038370ece14f1f7e9bab2d146576e9383c83aa939a531f85c4fbb961378c 0f3674ede0b2b3cbed4a2b0ceb3e66d2f91f3f9cc0756dfd1d62333564b26d38 T1 0.910 4s2 4p6 4d10 5s1 2S+1=2 UHF E_HF -146.053350 E_VMC -146.053478 +/- 0.000703 dE -0.128 mHa -0.18 sigma 47300000 Al/ccECP/al_pp.data Al 13 10 3 L2 so:no recipes/Al/ccECP/Al.ccECP.nwchem cf33620 2019-05-03 ecf56358f8ae0396e6d6bd3ee1299fdeabbc7fa737318128a20edcd2abfc8f2d 057ca0722b4616f4b75203b463435164dbee021cf442e6d860ce89c14d7bebb2 T1 0.916 3s2 3p1 2S+1=2 UHF E_HF -1.877019 E_VMC -1.877001 +/- 0.000365 dE +0.017 mHa +0.05 sigma 1000000 Al/ccECP_He_core/al_pp.data Al 13 2 11 L1 so:no recipes/Al/ccECP_He_core/Al.ccECP.nwchem cf33620 2019-05-03 d8f89e1ade6cb2d2e4720dd6c5792922ec1e7696a6678147db24ee512396e453 162d914113f2ebfeb7422ad22020fa76d7bec09a4496697cb99287f2e88c15c2 T1 0.943 2s2 2p6 3s2 3p1 2S+1=2 UHF E_HF -80.993275 E_VMC -80.992594 +/- 0.000482 dE +0.681 mHa +1.41 sigma 101800000 Ar/ccECP.S/ar_pp.data Ar 18 10 8 L2 so:no recipes/Ar/ccECP.S/Ar.ccECP.nwchem cf33620 2019-05-03 a4918dbab7b66829cf645e97a40761b4dc87f040e1194b39cac04d19bb75ff7b 3e362adcd0e60b13917adbc08d55ebaa3d45f380db79350193f227f07322ffbc T1 0.921 3s2 3p6 2S+1=1 RHF E_HF -20.871399 E_VMC -20.871600 +/- 0.000542 dE -0.200 mHa -0.37 sigma 10000000 Ar/ccECP/ar_pp.data Ar 18 10 8 L2 so:no recipes/Ar/ccECP/Ar.ccECP.nwchem cf33620 2019-05-03 a98b7a915f02a699efcc38538d76c420958cd218b3a4bb1ff49bf5b06d9ae727 d2fe255cc4de4981698604f941bd31d988469a783a8ba6c5318e438ed2257cb9 T1 0.941 3s2 3p6 2S+1=1 RHF E_HF -20.779663 E_VMC -20.779476 +/- 0.000512 dE +0.187 mHa +0.37 sigma 10900000 Ar/ccECP_He_core/ar_pp.data Ar 18 2 16 L1 so:no recipes/Ar/ccECP_He_core/Ar.ccECP.nwchem cf33620 2019-05-03 14088503cc1a128bf8ddd0f4ca5ee662e9daa8230fd18bf09cb1ae1054b87a88 cb5577b6a5d2a042032f48d999ae82aaa8b6bb74e61e95a807aef58406a04a84 T1 0.928 2s2 2p6 3s2 3p6 2S+1=1 RHF E_HF -214.892160 E_VMC -214.892545 +/- 0.000820 dE -0.385 mHa -0.47 sigma 114700000 As/ccECP/as_pp.data As 33 28 5 L3 so:no recipes/As/ccECP/As.ccECP.nwchem b1da737 2019-07-19 c7aac29d1dddd5f28997b2a5b01fe57c8a80b364eca93a11fb0b311f102bd55c df6076166538467f15a1b44cbb9466457a0652eb37ac9913c278aad582a1c870 T1 0.936 4s2 4p3 2S+1=4 UHF E_HF -6.065893 E_VMC -6.065792 +/- 0.000515 dE +0.101 mHa +0.20 sigma 1800000 At/ccECP/at_pp.data At 85 78 7 L4 so:yes recipes/At/ccECP/At.ccECP.nwchem 2ac2c78 2026-09-11 436264d801cb669315f5c733f4efa9e34e0852f7bc08c4fcd7a5c2cfe8ca5cdb 7ee55ba1cf58044f8fa4f6f23432aded49e56f4b62280ff2f6226526dca1e081 T1 0.935 6s2 6p5 2S+1=2 UHF E_HF -10.755912 E_VMC -10.755909 +/- 0.000464 dE +0.003 mHa +0.01 sigma 4500000 Au/ccECP/au_pp.data Au 79 60 19 L4 so:yes recipes/Au/ccECP/Au.ccECP.nwchem 9656838 2022-07-11 8d01d825aeb3ae4eabee86a0e3ee789b040fbeb087e1547d3f04fcf6ca9ac5d6 1576b47996b110048155c32d003ca4b5d6b2d633a488c193f7da83c828af0c89 T1 0.918 5s2 5p6 5d10 6s1 2S+1=2 UHF E_HF -135.006951 E_VMC -135.006512 +/- 0.000649 dE +0.439 mHa +0.68 sigma 47500000 B/ccECP/b_pp.data B 5 2 3 L1 so:no recipes/B/ccECP/B.ccECP.nwchem cf33620 2019-05-03 27999db5dd728a0157da8a595fe739d5c115be6fc8a791533bbca8985d41e38f 942d941b7db6d03d1cd829b46de9a577b5eb2039ea761f5595021d54c0941b66 T1 0.884 2s2 2p1 2S+1=2 UHF E_HF -2.539473 E_VMC -2.539671 +/- 0.000478 dE -0.197 mHa -0.41 sigma 1200000 Ba/ccECP/ba_pp.data Ba 56 46 10 L4 so:yes recipes/Ba/ccECP/Ba.ccECP.nwchem 75532f2 2025-07-09 1f427554871eda8f5ba283e15f422e78d4be4f8cb0826c2cda8fa86b458a936e 9a534fff6ab899b36807cc4fe7d1f50522b10cb76099d15f74fbddd9aaac4b7a T1 0.953 5s2 5p6 6s2 2S+1=1 RHF E_HF -25.172487 E_VMC -25.172691 +/- 0.000500 dE -0.205 mHa -0.41 sigma 9600000 Be/ccECP/be_pp.data Be 4 2 2 L1 so:no recipes/Be/ccECP/Be.ccECP.nwchem b1da737 2019-07-19 150b6a39ca16703a43f61847477e2de1dc422d0d4423197a1980b955b20c657f 6a88287a83df9a30cb1f7c9bcadc7d0a1bfbe167707cd02291d70520ef9cbb3a T1 0.874 2s2 2S+1=1 RHF E_HF -0.961893 E_VMC -0.962220 +/- 0.000271 dE -0.328 mHa -1.21 sigma 1000000 Be/ccECP_reg/be_pp.data Be 4 0 4 L1 so:no recipes/Be/ccECP_reg/Be.ccECP.nwchem b1da737 2019-07-19 62896d222702771f25537ef768f12e383a7b2a72ad4537eb304e368ffaba307a 6cb72b14e863a9c4ac7e7960f2d9e3f38ffa40fe5dfca39ba0d6f1df3f1595f4 T1 0.860 1s2 2s2 2S+1=1 RHF E_HF -14.573983 E_VMC -14.573542 +/- 0.000533 dE +0.441 mHa +0.83 sigma 41200000 Bi/ccECP/bi_pp.data Bi 83 78 5 L4 so:yes recipes/Bi/ccECP/Bi.ccECP.nwchem 9656838 2022-07-11 a23e880e69fb00f4d618b87c9c26ea0993ee21abc94ab169de41ef8dd068b30e d6191ef52917d5ffdff3cd76e52c020431a7af98836c9b2cece70c42a51740e2 T1 0.978 6s2 6p3 2S+1=4 UHF E_HF -5.327997 E_VMC -5.327877 +/- 0.000469 dE +0.120 mHa +0.25 sigma 1800000 Br/ccECP/br_pp.data Br 35 28 7 L3 so:no recipes/Br/ccECP/Br.ccECP.nwchem b1da737 2019-07-19 f992a73043a4002a0cc0feea356dcdf89426581961ed895de23e89ec5bcce490 10badc9715765f955363489b5351a58ce87a34772cdef9cf7dde5e3f1bf04632 T1 0.967 4s2 4p5 2S+1=2 UHF E_HF -13.120058 E_VMC -13.120600 +/- 0.000444 dE -0.542 mHa -1.22 sigma 7200000 C/ccECP/c_pp.data C 6 2 4 L1 so:no recipes/C/ccECP/C.ccECP.nwchem cf33620 2019-05-03 c6ca365817a897a8628443025807fbf63e4d3fe76f8c7c107c6f58c999f6f2df e18d8a2910b05bc3f6cc708a195cca908855e0f36994211316a4107f7f1e5608 T1 0.859 2s2 2p2 2S+1=3 UHF E_HF -5.315183 E_VMC -5.314939 +/- 0.000484 dE +0.244 mHa +0.50 sigma 2700000 Ca/ccECP/ca_pp.data Ca 20 10 10 L2 so:no recipes/Ca/ccECP/Ca.ccECP.nwchem b1da737 2019-07-19 022c0a8dc2893c894b3f5ae2c399a2d18a592e78dd070c90862ec08539c0265f a3d2418299c34973c2eeb08438cef13abc7f873eeef23425e1ccd6d3255131d4 T1 0.953 3s2 3p6 4s2 2S+1=1 RHF E_HF -36.349734 E_VMC -36.349591 +/- 0.000489 dE +0.143 mHa +0.29 sigma 19700000 Cd/ccECP/cd_pp.data Cd 48 28 20 L3 so:yes recipes/Cd/ccECP/Cd.ccECP.nwchem 75532f2 2025-07-09 bb4bc5e25348062fd89d15e2f41f947a8ec319f46500535745b2eb4813e44c47 37d83bacfb8cc0b030e925d91d6c84f070f2c9156f1564e0112f00efdecbbc02 T1 0.913 4s2 4p6 4d10 5s2 2S+1=1 RHF E_HF -166.682416 E_VMC -166.681763 +/- 0.000763 dE +0.653 mHa +0.86 sigma 45400000 Ce/ccECP/ce_pp.data Ce 58 46 12 L4 so:yes recipes/Ce/ccECP/Ce.ccECP.nwchem b3498c7 2025-09-17 80d638d701aefb662afa7fdd48ae33ceccbd1d1e9878752932260ac911e031a8 30fe47444bd14aff12b27643ae3bbfe769e236fb894a29f6a11838bbadab1948 T1 0.921 5s2 5p6 4f1 5d1 6s2 2S+1=3 UHF E_HF -38.147721 E_VMC -38.149829 +/- 0.000977 dE -2.108 mHa -2.16 sigma 75400000 Cl/ccECP.S/cl_pp.data Cl 17 10 7 L2 so:no recipes/Cl/ccECP.S/Cl.ccECP.nwchem cf33620 2019-05-03 bdfb20d4c5d9934e35b8d4749fcab292d6526dff12c489cd55f3137799968425 fb406ff9e9fe6913b4cfc0178fe3a78279e6dbde56bac7c15c519e51915abdf7 T1 0.914 3s2 3p5 2S+1=2 UHF E_HF -14.741555 E_VMC -14.741937 +/- 0.000482 dE -0.381 mHa -0.79 sigma 8100000 Cl/ccECP/cl_pp.data Cl 17 10 7 L2 so:no recipes/Cl/ccECP/Cl.ccECP.nwchem cf33620 2019-05-03 25e4dd372226e56c0c92e8a1e38b074a2f4deba6c79bc91bccedf01af153075c 053aaa6d7473565c7b9a3e3a2b45b4f209869b47f6aa0723bde6bcc98487cd87 T1 0.958 3s2 3p5 2S+1=2 UHF E_HF -14.689802 E_VMC -14.689549 +/- 0.000536 dE +0.253 mHa +0.47 sigma 6400000 Cl/ccECP_He_core/cl_pp.data Cl 17 2 15 L1 so:no recipes/Cl/ccECP_He_core/Cl.ccECP.nwchem cf33620 2019-05-03 b6e0fc3559716f83aea822f5b89cb2ec29a101608ac99aeb1f09aa6a49f6b156 7482c97be351d78b230e7a98f8abe9574b9f0dda211817a9902bc490d4df6fc0 T1 0.913 2s2 2p6 3s2 3p5 2S+1=2 UHF E_HF -181.613444 E_VMC -181.613397 +/- 0.000718 dE +0.047 mHa +0.07 sigma 116900000 Co/ccECP-soft/co_pp.data Co 27 10 17 L2 so:no recipes/Co/ccECP-soft/Co.ccECP-soft.nwchem 7b1f379 2022-10-06 30a361fd017c36c73daa38b243f3954a5c661039b6f198b53f8925e2e89b9426 20ac8e69033d6c85cef823da42c19adcc62448126cb7b937c319ccf3a1c64bdd T1 0.922 3s2 3p6 3d7 4s2 2S+1=4 UHF E_HF -143.250240 E_VMC -143.250225 +/- 0.001767 dE +0.016 mHa +0.01 sigma 57200000 Co/ccECP/co_pp.data Co 27 10 17 L2 so:no recipes/Co/ccECP/Co.ccECP.nwchem cf33620 2019-05-03 af4db9b9799078b12a18cb77889ec971e1ad8a9b2d7c56c98f786745fe43aad3 d7655902911230fd7c0cb6d0f67b7a3f90d0ce3cac84548f3d397c0a411969fa T1 0.929 3s2 3p6 3d7 4s2 2S+1=4 UHF E_HF -144.282070 E_VMC -144.281350 +/- 0.000753 dE +0.719 mHa +0.95 sigma 57900000 Cr/ccECP-soft/cr_pp.data Cr 24 10 14 L2 so:no recipes/Cr/ccECP-soft/Cr.ccECP-soft.nwchem 7b1f379 2022-10-06 1bec73c541c63cb1624837b3a0bfc7b8c17b3a13d9c6e74b038b75e933f8e729 c75a10a6ed6b92b766c228a50c2882d98d78c1e377dd58c4ae87749e2e2383df T1 0.924 3s2 3p6 3d5 4s1 2S+1=7 UHF E_HF -85.710375 E_VMC -85.709519 +/- 0.000767 dE +0.856 mHa +1.12 sigma 69500000 Cr/ccECP/cr_pp.data Cr 24 10 14 L2 so:no recipes/Cr/ccECP/Cr.ccECP.nwchem cf33620 2019-05-03 8a0936c82736c4c5136c3fb126060ee03282b480047e89891212b8ece05589a4 bddf43f51f5fbf306564e99e3440853cc8cfea1ceb0f2eb915ce9d4da96d2812 T1 0.934 3s2 3p6 3d5 4s1 2S+1=7 UHF E_HF -86.046294 E_VMC -86.047260 +/- 0.000527 dE -0.967 mHa -1.83 sigma 56500000 Cs/ccECP/cs_pp.data Cs 55 46 9 L3 so:yes recipes/Cs/ccECP/Cs.ccECP.nwchem 75532f2 2025-07-09 7d82354737bac660f3316bdc87362d8ee246263ba54122ca0a9daed7d3d3cd91 78404daf67808a54080aaaf8f2687f2e2166b0b666743e235f158a19f8a00858 T1 0.955 5s2 5p6 6s1 2S+1=2 UHF E_HF -19.864728 E_VMC -19.865147 +/- 0.000476 dE -0.419 mHa -0.88 sigma 8300000 Cu/ccECP-soft/cu_pp.data Cu 29 10 19 L2 so:no recipes/Cu/ccECP-soft/Cu.ccECP-soft.nwchem 7b1f379 2022-10-06 9bf789b6da2ba3296701006b2f52e5dfae95bd57529ee6026d2571256cd3f436 486d3ed69e05e05fdc81c04b36f3e1dbb4f8c0ae201f048013858d6ae7fa50fb T1 0.912 3s2 3p6 3d10 4s1 2S+1=2 UHF E_HF -191.981485 E_VMC -191.986262 +/- 0.002754 dE -4.777 mHa -1.73 sigma 48800000 Cu/ccECP/cu_pp.data Cu 29 10 19 L2 so:no recipes/Cu/ccECP/Cu.ccECP.nwchem cf33620 2019-05-03 beadd52a134c5e2d32e7bec7ef643f577ec7d7cc4e8c209f505a5acaac02e5d2 e07ebfc8739b3690d67fdd9fa1ffcb36b72d613201c49269d47c7746f61ce580 T1 0.908 3s2 3p6 3d10 4s1 2S+1=2 UHF E_HF -195.332178 E_VMC -195.332545 +/- 0.001042 dE -0.367 mHa -0.35 sigma 51000000 Eu/ccECP/eu_pp.data Eu 63 46 17 L4 so:yes recipes/Eu/ccECP/Eu.ccECP.nwchem 75532f2 2025-07-09 c7ffb18b9cb0e6e4e37dd668e3e58074b029186519a6931a3890ba63b5f897dd 90d0b9b07927e7e4f63bbb75a0c5f58222561eb420403ec03ce69d307998000b T1 0.910 5s2 5p6 4f7 6s2 2S+1=8 UHF E_HF -91.993951 E_VMC -91.993695 +/- 0.001027 dE +0.256 mHa +0.25 sigma 44700000 F/ccECP/f_pp.data F 9 2 7 L1 so:no recipes/F/ccECP/F.ccECP.nwchem b1da737 2019-07-19 825d3833d187cc17b3613e1bcad5273a9e47749d42c0c5b47616ef237ad68e43 c5f5f4f08803929fabc9c34bfc9f8cf746e2fd40df2da809b2fe828a8110153f T1 0.906 2s2 2p5 2S+1=2 UHF E_HF -23.936995 E_VMC -23.937484 +/- 0.000527 dE -0.490 mHa -0.93 sigma 21800000 Fe/ccECP-soft/fe_pp.data Fe 26 10 16 L2 so:no recipes/Fe/ccECP-soft/Fe.ccECP-soft.nwchem 7b1f379 2022-10-06 a3585a64b2e9b41266c15a1f811c75cc744a9e8793507a988522f0767102b83d cc2590368a90eda964f159620667014666cf66d1d5aef20143ccc5c8059f2e79 T1 0.923 3s2 3p6 3d6 4s2 2S+1=5 UHF E_HF -121.814582 E_VMC -121.811321 +/- 0.001423 dE +3.262 mHa +2.29 sigma 59900000 Fe/ccECP/fe_pp.data Fe 26 10 16 L2 so:no recipes/Fe/ccECP/Fe.ccECP.nwchem cf33620 2019-05-03 7a79751f84483e629bda3b7e1b6b8c0659f4a17807ac1b4951a5fef38e82480e 2e3307510e596cec14c21d95db4a643bc499e1eae71aeeffbb150e5edbf408e7 T1 0.934 3s2 3p6 3d6 4s2 2S+1=5 UHF E_HF -122.645207 E_VMC -122.645569 +/- 0.000642 dE -0.362 mHa -0.56 sigma 60700000 Ga/ccECP/ga_pp.data Ga 31 28 3 L3 so:no recipes/Ga/ccECP/Ga.ccECP.nwchem b1da737 2019-07-19 810e54c8e4e4bc61756cd5ed8f13d46ef6a1ee87196a1b2affce060f634aed35 71e5def40357bdfeb4a41d0cbf7cfb7ff17d213b01f3210e82330a167364d5e9 T1 0.854 4s2 4p1 2S+1=2 UHF E_HF -1.984137 E_VMC -1.984160 +/- 0.000397 dE -0.023 mHa -0.06 sigma 1000000 Gd/ccECP/gd_pp.data Gd 64 46 18 L4 so:yes recipes/Gd/ccECP/Gd.ccECP.nwchem 995f5de 2024-01-18 acc064d323fb259b0054b426d0b9020b180cb6c0d715bf49cdd910a3d4579e26 34b0ef021e90e5eea5a4b9e15387645ccd3302ba35eb80b2f972e2010fc66d96 T1 0.897 5s2 5p6 4f7 5d1 6s2 2S+1=9 UHF E_HF -108.244591 E_VMC -108.253111 +/- 0.003712 dE -8.521 mHa -2.30 sigma 40500000 Ge/ccECP/ge_pp.data Ge 32 28 4 L3 so:no recipes/Ge/ccECP/Ge.ccECP.nwchem b1da737 2019-07-19 9fc0a8b3adc9aba07a422a8169bdf91ba1de6bc9b3aa126542f77d098ea3173d 86b174c81a598fd7dcbf5c196fa500abd8e07ff537afd9e464b8e3e0fe198e35 T1 0.863 4s2 4p2 2S+1=3 UHF E_HF -3.664824 E_VMC -3.664864 +/- 0.000482 dE -0.039 mHa -0.08 sigma 1200000 H/ccECP/h_pp.data H 1 0 1 L1 so:no recipes/H/ccECP/H.ccECP.nwchem cf33620 2019-05-03 e76dae4f3bcda3f825ab78ed4fdd44259c45b88fb16622b43e94c5c40e715f3b 54395b1aac6132df76dcf0af1e517b24a665db77aa942892b4779c9f3e11c752 T1 0.934 1s1 2S+1=2 UHF E_HF -0.500000 E_VMC -0.500002 +/- 0.000007 dE -0.002 mHa -0.30 sigma 1000000 He/ccECP/he_pp.data He 2 0 2 L1 so:no recipes/He/ccECP/He.ccECP.nwchem b1da737 2019-07-19 9004dce0a6683817f1860595c79aa082433d39b33e488a47a2edd92bee9f7f19 7e82bbaf6df6afcec0acef3ac3519459c1e8eb7bc22ec00d518077d6108957c8 T1 0.916 1s2 2S+1=1 RHF E_HF -2.861679 E_VMC -2.862421 +/- 0.000475 dE -0.741 mHa -1.56 sigma 4200000 Hf/ccECP/hf_pp.data Hf 72 60 12 L4 so:yes recipes/Hf/ccECP/Hf.ccECP.nwchem 2ac2c78 2026-09-11 151e813486bf08c2ea6189c601ca607621edcbceb0a0c7bf9f5c9f49d519c0d0 ab3905e32295b10154c30c55782a2558bc504a300a9b297b9141eae23283a2d1 T1 0.943 5s2 5p6 5d2 6s2 2S+1=3 UHF E_HF -47.987315 E_VMC -47.987178 +/- 0.000540 dE +0.137 mHa +0.25 sigma 20600000 Hg/ccECP_60_core/hg_pp.data Hg 80 60 20 L4 so:yes recipes/Hg/ccECP_60_core/Hg.ccECP.nwchem 2ac2c78 2026-09-11 c6bb740802d3db66507f677abc54470da5d06b7792845ceb61f45163ed057260 cee2baf7d3c44590030abf3464db2e3c8224bbb1fb9cc2faa9c43b1aa67318de T1 0.887 5s2 5p6 5d10 6s2 2S+1=1 RHF E_HF -152.531250 E_VMC -152.531256 +/- 0.000695 dE -0.006 mHa -0.01 sigma 46600000 Hg/ccECP_68_core/hg_pp.data Hg 80 68 12 L4 so:yes recipes/Hg/ccECP_68_core/Hg.ccECP.nwchem 2ac2c78 2026-09-11 166de667f369c5c976c73d9d782ebccb35644c025da39187a49f1b6994c22b12 6566fb57d229a6564e2cef7f6b2ecaede02d4b21bb36b006344251568a72aaf8 T1 0.943 5d10 6s2 2S+1=1 RHF E_HF -41.822696 E_VMC -41.822575 +/- 0.000577 dE +0.121 mHa +0.21 sigma 72900000 I/ccECP/i_pp.data I 53 46 7 L3 so:yes recipes/I/ccECP/I.ccECP.nwchem 9656838 2022-07-11 0ae22a9cd61a46eac58c1c0f101fa1fa77a0712c76ad815947d944439cc34846 8f05c8e39d891fdbfdd4530065a7ac25f36deda2617b0608c6e14fa57f40b42f T1 0.941 5s2 5p5 2S+1=2 UHF E_HF -11.215531 E_VMC -11.215410 +/- 0.000488 dE +0.121 mHa +0.25 sigma 4400000 In/ccECP_28_core/in_pp.data In 49 28 21 L3 so:yes recipes/In/ccECP_28_core/In.ccECP.nwchem 75532f2 2025-07-09 27d6cf4807bddcadd5b340cc199430981d6ff9ee166b4dae5c972002b05693ab a0b0b118a6a4e3fc9d2123c5d7d280433cfe4e59823bc6259c26dbad28dc7f86 T1 0.893 4s2 4p6 4d10 5s2 5p1 2S+1=2 UHF E_HF -189.230603 E_VMC -189.231353 +/- 0.000863 dE -0.751 mHa -0.87 sigma 40300000 In/ccECP_46_core/in_pp.data In 49 46 3 L3 so:no recipes/In/ccECP_46_core/In.ccECP.nwchem 75532f2 2025-07-09 cf4d0e69f7205766c24901410dfa91b8dd56d907a25848c5301390c715e0ff2b ed05ba33c3a1b2adb08691f871b9bfe122eb07cc657df9e6c984bf881f707452 T1 0.923 5s2 5p1 2S+1=2 UHF E_HF -1.849860 E_VMC -1.850135 +/- 0.000352 dE -0.275 mHa -0.78 sigma 1000000 Ir/ccECP/ir_pp.data Ir 77 60 17 L4 so:yes recipes/Ir/ccECP/Ir.ccECP.nwchem 9656838 2022-07-11 bcbd0a3815303f261fe377ca0d2058c827650758b3baad73c5698067ca0f6bfd fc60df82ebf61af0978ee21f7cae9a86ad59b3e5f4972a28e40f3955fa537c37 T1 0.909 5s2 5p6 5d7 6s2 2S+1=4 UHF E_HF -103.636338 E_VMC -103.636357 +/- 0.000522 dE -0.019 mHa -0.04 sigma 52500000 K/ccECP/k_pp.data K 19 10 9 L2 so:no recipes/K/ccECP/K.ccECP.nwchem b1da737 2019-07-19 3d35ed73b9102c798be2f44dbe80dad377202a67e141a2aa2103792b8fb0ceed 96d700de3e2de56e47c670f531a6b4337f0c2deec6d2b22e4eadcb603c3152a2 T1 0.954 3s2 3p6 4s1 2S+1=2 UHF E_HF -27.934695 E_VMC -27.934469 +/- 0.000516 dE +0.226 mHa +0.44 sigma 13800000 Kr/ccECP/kr_pp.data Kr 36 28 8 L3 so:no recipes/Kr/ccECP/Kr.ccECP.nwchem b1da737 2019-07-19 1c00ece103404e70228c22d079d0aa9b32fb66fbc0e1c4277c3f1211c2b1c263 eecafdabb4c35d3579c693aaa7be3d2aa2df4a3e8d15b336027e7f86e7f2d0bc T1 0.944 4s2 4p6 2S+1=1 RHF E_HF -18.228060 E_VMC -18.228554 +/- 0.000507 dE -0.495 mHa -0.98 sigma 8600000 La/ccECP/la_pp.data La 57 46 11 L4 so:yes recipes/La/ccECP/La.ccECP.nwchem 75532f2 2025-07-09 23807b380fec914493482292e0fceaef0ac8fdd376360b127469cb3a192b5565 11bc24d09e93206c42e373d840331ff95ac50bda5b5ab0f73708dc7a64728a9d T1 0.937 5s2 5p6 5d1 6s2 2S+1=2 UHF E_HF -31.050773 E_VMC -31.050103 +/- 0.000506 dE +0.670 mHa +1.32 sigma 11800000 Li/ccECP/li_pp.data Li 3 2 1 L1 so:no recipes/Li/ccECP/Li.ccECP.nwchem b1da737 2019-07-19 0cc16529e1a30e19e46a73a1a9b62f326fb6ec823b95b76c80ad3826adfd4b59 e5748862db5c523ab903607cdab1ba6448eb21b52dd814d04e258be61c938a90 T1 0.957 2s1 2S+1=2 UHF E_HF -0.196853 E_VMC -0.196853 +/- 0.000001 dE -0.001 mHa -1.38 sigma 1000000 Li/ccECP_reg/li_pp.data Li 3 0 3 L1 so:no recipes/Li/ccECP_reg/Li.ccECP.nwchem b1da737 2019-07-19 204ac0ab7bdb09dd92592019d758e558ce801b62ba3c16675d981a804e5efa47 6241310d089e71db229000c67d8d74731c8cc05e7179f22b658645b1792436e3 T1 0.872 1s2 2s1 2S+1=2 UHF E_HF -7.433285 E_VMC -7.433402 +/- 0.000456 dE -0.118 mHa -0.26 sigma 13600000 Mg/ccECP/mg_pp.data Mg 12 10 2 L2 so:no recipes/Mg/ccECP/Mg.ccECP.nwchem cf33620 2019-05-03 66f9295af76bf159b8042043f444ddda20051e0d5ea427f698bb10a3c337aeb0 b11a7b1a8cdba79eb595de1c085d6e59ab208a22bc127a471798fce167706ff9 T1 0.920 3s2 2S+1=1 RHF E_HF -0.788379 E_VMC -0.788059 +/- 0.000234 dE +0.320 mHa +1.37 sigma 1000000 Mg/ccECP_He_core/mg_pp.data Mg 12 2 10 L1 so:no recipes/Mg/ccECP_He_core/Mg.ccECP.nwchem cf33620 2019-05-03 d91de8a59063e86b1e0f2110b5a4290418c12260f494d15145239aeba135b964 ec2daea2e9dbd7537008ef5f2b44d0389bbfc292c8a79198cb94697434fdd895 T1 0.950 2s2 2p6 3s2 2S+1=1 RHF E_HF -62.927425 E_VMC -62.927038 +/- 0.000518 dE +0.388 mHa +0.75 sigma 66400000 Mn/ccECP-soft/mn_pp.data Mn 25 10 15 L2 so:no recipes/Mn/ccECP-soft/Mn.ccECP-soft.nwchem 7b1f379 2022-10-06 970f8cf40bc6f7e8c9620a0bcab9f676cdb319dc56003c8ea434c52cceb05688 7f9e3c7cdff5fbaee77da92901290fba337cc721c5ddf587767e5a47079b3814 T1 0.919 3s2 3p6 3d5 4s2 2S+1=6 UHF E_HF -102.781176 E_VMC -102.780115 +/- 0.000987 dE +1.060 mHa +1.07 sigma 65300000 Mn/ccECP/mn_pp.data Mn 25 10 15 L2 so:no recipes/Mn/ccECP/Mn.ccECP.nwchem cf33620 2019-05-03 3ffca7e02d51c744fe0c0889c3a0de06e2261390d608aeecd39ae7fee26fdda2 7e02a6f627f34fb02946f3b457496db7912a4549e9618437307f7750a45e5bea T1 0.930 3s2 3p6 3d5 4s2 2S+1=6 UHF E_HF -103.247229 E_VMC -103.247637 +/- 0.000543 dE -0.408 mHa -0.75 sigma 64300000 Mo/ccECP/mo_pp.data Mo 42 28 14 L3 so:yes recipes/Mo/ccECP/Mo.ccECP.nwchem 9656838 2022-07-11 299fcaed89b5ac446554e8fe8d0aaf5dfbb99878ec3e5b69ab1684d23bd33e8e e03915e03abb19fc13fbe70a3917397e653fc453797ee6ad2ccf0b1a8f704e4b T1 0.916 4s2 4p6 4d5 5s1 2S+1=7 UHF E_HF -67.470671 E_VMC -67.470750 +/- 0.000503 dE -0.079 mHa -0.16 sigma 33200000 N/ccECP/n_pp.data N 7 2 5 L1 so:no recipes/N/ccECP/N.ccECP.nwchem cf33620 2019-05-03 a9f1e0fd35ce6ce9898b0341697276d0cb70fee26ff15b468f99c52d28aba7e8 df094412850321e7da110ae836b22c22f65bc1d45c11477955fc299045b3f733 T1 0.965 2s2 2p3 2S+1=4 UHF E_HF -9.637210 E_VMC -9.636911 +/- 0.000528 dE +0.299 mHa +0.57 sigma 4800000 Na/ccECP/na_pp.data Na 11 10 1 L2 so:no recipes/Na/ccECP/Na.ccECP.nwchem cf33620 2019-05-03 bfb6c0daa87c9f9fc4f2a5ab83e1b2165376225dfb7852f9dd363acdc7f11050 05fc06f6ff0316b2c321bde479ffdf2ee42adee83f29bddfbbb872194b7cb306 T1 0.934 3s1 2S+1=2 UHF E_HF -0.185831 E_VMC -0.185835 +/- 0.000030 dE -0.004 mHa -0.12 sigma 1000000 Na/ccECP_He_core/na_pp.data Na 11 2 9 L1 so:no recipes/Na/ccECP_He_core/Na.ccECP.nwchem cf33620 2019-05-03 2611982b41f3bb2821315e533a0f4bc7aecd97629ad59620ff5480a196c77d19 c47d6a48dd6bae1ff03a07ed7947c0223f25cee8e88381ecfd6f9e3ee465c32f T1 0.953 2s2 2p6 3s1 2S+1=2 UHF E_HF -47.357187 E_VMC -47.357253 +/- 0.000491 dE -0.066 mHa -0.13 sigma 55400000 Nb/ccECP/nb_pp.data Nb 41 28 13 L3 so:yes recipes/Nb/ccECP/Nb.ccECP.nwchem 995f5de 2024-01-18 29139632e6bb471c1fd1acc75026a2f97f8d53bc63d71cb14a0834f33202160f cb20f293466caec1ea4ebbac432d60aa4be2cbc751adef37e9ccd1efcada1cae T1 0.910 4s2 4p6 4d4 5s1 2S+1=6 UHF E_HF -56.325659 E_VMC -56.325827 +/- 0.000494 dE -0.168 mHa -0.34 sigma 27700000 Ne/ccECP/ne_pp.data Ne 10 2 8 L1 so:no recipes/Ne/ccECP/Ne.ccECP.nwchem b1da737 2019-07-19 bc3aab1c96b6c1e441b0666ed5bdef50046fecf29f2d310a685707092cbaabb1 25f2ec62ba24722949f215a1e6b1ae80182e1531efa79e0c0f7bfa5461f43e53 T1 0.937 2s2 2p6 2S+1=1 RHF E_HF -34.708819 E_VMC -34.709026 +/- 0.000523 dE -0.208 mHa -0.40 sigma 38600000 Ni/ccECP-soft/ni_pp.data Ni 28 10 18 L2 so:no recipes/Ni/ccECP-soft/Ni.ccECP-soft.nwchem 7b1f379 2022-10-06 36969c33a11adba58f265b291d05c1c9f9353a354298506707b8da9a24512607 dca126d9de7ca5c4128c67653e78730512f09910c430ab53f604b0159bd25f1a T1 0.902 3s2 3p6 3d8 4s2 2S+1=3 UHF E_HF -165.690808 E_VMC -165.690135 +/- 0.002222 dE +0.673 mHa +0.30 sigma 53900000 Ni/ccECP/ni_pp.data Ni 28 10 18 L2 so:no recipes/Ni/ccECP/Ni.ccECP.nwchem cf33620 2019-05-03 666f0bdbab0a75fda9855d789879dce6ea13ef45d9c4fc51df6f40243db7fa04 bdb368b836ad6503d889685cfd566e9feb435929fdcf0a48eaf4b44606bf40cc T1 0.924 3s2 3p6 3d8 4s2 2S+1=3 UHF E_HF -168.409549 E_VMC -168.410365 +/- 0.000861 dE -0.816 mHa -0.95 sigma 54800000 O/ccECP/o_pp.data O 8 2 6 L1 so:no recipes/O/ccECP/O.ccECP.nwchem cf33620 2019-05-03 84bdb2cf3926f23bce713dcd483b111ab62abeeef268ea2fa8f691516fb5d600 ce06d4287413873061ed7460735a87fd9bc6b0197de2a1705d39611fbb5d61bb T1 0.960 2s2 2p4 2S+1=3 UHF E_HF -15.688887 E_VMC -15.688450 +/- 0.000515 dE +0.436 mHa +0.85 sigma 12000000 Os/ccECP/os_pp.data Os 76 60 16 L4 so:yes recipes/Os/ccECP/Os.ccECP.nwchem 2ac2c78 2026-09-11 7ad7ca0953012eb3e2c0b38e89d575351c1c72931678205c4583f674e24569c1 156f0d15cf5e02b3fbb247f278b1f7f0fa757f1a92cf4fbf6e8a50c989a2e22e T1 0.933 5s2 5p6 5d6 6s2 2S+1=5 UHF E_HF -90.026396 E_VMC -90.026587 +/- 0.000498 dE -0.191 mHa -0.38 sigma 47700000 P/ccECP/p_pp.data P 15 10 5 L2 so:no recipes/P/ccECP/P.ccECP.nwchem cf33620 2019-05-03 423fa54213cc148f9c819bdcdadb0694cb80156dcd206a72fb03d26760f485d4 0bc4abf48d55dfbe7645d35fd1b2418d9d09cd612ff9f98be7d94cb7e1460b38 T1 0.962 3s2 3p3 2S+1=4 UHF E_HF -6.340980 E_VMC -6.341268 +/- 0.000515 dE -0.289 mHa -0.56 sigma 1900000 P/ccECP_He_core/p_pp.data P 15 2 13 L1 so:no recipes/P/ccECP_He_core/P.ccECP.nwchem cf33620 2019-05-03 001d2093bdaba2987157371de0e1f1cf141cd393cf657200d7781e5937a0c6eb 62cb6804410b5d1979df95eac59c8a9c4f0981bfaa2eb03121f5e0e80e2652c7 T1 0.923 2s2 2p6 3s2 3p3 2S+1=4 UHF E_HF -125.258739 E_VMC -125.258491 +/- 0.000539 dE +0.249 mHa +0.46 sigma 131400000 Pb/ccECP/pb_pp.data Pb 82 78 4 L4 so:yes recipes/Pb/ccECP/Pb.ccECP.nwchem 75532f2 2025-07-09 77e68e8b194bde9e8ab62ffc69de32b3952cb3e8f8c3629074c9886d74fdf1b0 b2d4921618258a78a2fe7910b306cd14eb805d9d9371ff5411d6b449f1bd6829 T1 0.891 6s2 6p2 2S+1=3 UHF E_HF -3.402370 E_VMC -3.402476 +/- 0.000477 dE -0.106 mHa -0.22 sigma 1000000 Pd/ccECP/pd_pp.data Pd 46 28 18 L3 so:yes recipes/Pd/ccECP/Pd.ccECP.nwchem 9656838 2022-07-11 864a88532dc4a595be67412bc61b0766ce8cb540917f1f0c54920b0644e9c7dd ac97ab9e8751778f147deed2f7a052abbc17aad8ef88479e91c291577267f033 T1 0.904 4s2 4p6 4d10 2S+1=1 RHF E_HF -126.498400 E_VMC -126.499425 +/- 0.000640 dE -1.025 mHa -1.60 sigma 50300000 Po/ccECP/po_pp.data Po 84 78 6 L4 so:yes recipes/Po/ccECP/Po.ccECP.nwchem 2ac2c78 2026-09-11 f8b43794f3fb33ed7c33074181cb77aa10a762b5229fa59f8785aaf62f11baeb 6f7a667dfb14dcc1186e9fad698817edc9ce7bacd82fe12e01dc19520b4de0fc T1 0.970 6s2 6p4 2S+1=3 UHF E_HF -7.762911 E_VMC -7.762992 +/- 0.000476 dE -0.081 mHa -0.17 sigma 2800000 Pt/ccECP/pt_pp.data Pt 78 60 18 L4 so:yes recipes/Pt/ccECP/Pt.ccECP.nwchem 995f5de 2024-01-18 06042c478306ac5f6b4f7e6f00aa34e58ffa6caf96047e7a1c91d5e6b1acb6f4 98fe3d5242451653127a93641e8b0df9406f61305c0362c4046c83b776b5d101 T1 0.890 5s2 5p6 5d9 6s1 2S+1=3 UHF E_HF -118.755195 E_VMC -118.754838 +/- 0.000575 dE +0.358 mHa +0.62 sigma 52500000 Rb/ccECP/rb_pp.data Rb 37 28 9 L3 so:yes recipes/Rb/ccECP/Rb.ccECP.nwchem 75532f2 2025-07-09 13c2e1a631842b1059d8fdbc47bddde58fe8f030aa1907591bcb616468e8abec 7aa67539d3a7b3f317f1637e80717d3930c661fe5f23bb3888d9b4d6eae40c04 T1 0.960 4s2 4p6 5s1 2S+1=2 UHF E_HF -23.836765 E_VMC -23.837686 +/- 0.000524 dE -0.921 mHa -1.76 sigma 9200000 Re/ccECP/re_pp.data Re 75 60 15 L4 so:yes recipes/Re/ccECP/Re.ccECP.nwchem 995f5de 2024-01-18 d3c7a59c97435306d22f4f7f8737cdafc703c2272329bfe8005313b4ecfbc0e4 dba570242b51d3ea220638751c8746a3ebf435168873eec7a8d5950f5bd19275 T1 0.915 5s2 5p6 5d5 6s2 2S+1=6 UHF E_HF -77.782772 E_VMC -77.782287 +/- 0.000541 dE +0.484 mHa +0.90 sigma 32700000 Rh/ccECP/rh_pp.data Rh 45 28 17 L3 so:yes recipes/Rh/ccECP/Rh.ccECP.nwchem 995f5de 2024-01-18 30a8fe5f2903562e61de0021a70cf4efbe70a85b7f585ed7d27a0eafc6e1a0f9 37a05cc99e3d9a029e43c312a8a70989b351146d5197a500ccd86b4496d5e24f T1 0.919 4s2 4p6 4d8 5s1 2S+1=4 UHF E_HF -109.314269 E_VMC -109.315118 +/- 0.000550 dE -0.849 mHa -1.54 sigma 55400000 Rn/ccECP/rn_pp.data Rn 86 78 8 L4 so:yes recipes/Rn/ccECP/Rn.ccECP.nwchem 2ac2c78 2026-09-11 65c651a4265da19896fd5c4ca9bacbb94c1624f05b08b7b0f2b9c0978446dd75 d8861935f545f879f477280eb3a3bb4e2b46bdd4e3b2b8a0b90d36332d0e90a6 T1 0.958 6s2 6p6 2S+1=1 RHF E_HF -14.643750 E_VMC -14.643656 +/- 0.000514 dE +0.094 mHa +0.18 sigma 4800000 Ru/ccECP/ru_pp.data Ru 44 28 16 L3 so:yes recipes/Ru/ccECP/Ru.ccECP.nwchem 75532f2 2025-07-09 afecf7fd47a891ce78963805cae708b3be3503b95b238bdc6943e347457601d4 f5b4a9b9d1568f119f1f918f104bd813b804a9c7a821bb8bad2bd8d467417e36 T1 0.935 4s2 4p6 4d7 5s1 2S+1=5 UHF E_HF -93.791251 E_VMC -93.791353 +/- 0.000503 dE -0.102 mHa -0.20 sigma 53000000 S/ccECP/s_pp.data S 16 10 6 L2 so:no recipes/S/ccECP/S.ccECP.nwchem cf33620 2019-05-03 b2d5f7af60994196b483e2bf6df9ffe00855e8f814310248886324ceaed161f8 f7142585aea4e0454ceddc9e59a17166b1f621824660e28addec4ca47f854db0 T1 0.941 3s2 3p4 2S+1=3 UHF E_HF -9.918855 E_VMC -9.918903 +/- 0.000530 dE -0.048 mHa -0.09 sigma 3700000 S/ccECP_He_core/s_pp.data S 16 2 14 L1 so:no recipes/S/ccECP_He_core/S.ccECP.nwchem cf33620 2019-05-03 cdb839b20e0ba20dba9a1041a0230ebf511df5d059d34f45ddf95a571144992a 1cd001825699ef320e562d7cf899a0711a44c6e9d6d5f8bc1e9afa7e826d4e39 T1 0.889 2s2 2p6 3s2 3p4 2S+1=3 UHF E_HF -151.917627 E_VMC -151.917665 +/- 0.000627 dE -0.039 mHa -0.06 sigma 123300000 Sb/ccECP/sb_pp.data Sb 51 46 5 L3 so:yes recipes/Sb/ccECP/Sb.ccECP.nwchem 75532f2 2025-07-09 3d9952d81dff5fc67849e6252001088dd9c41b66f9e0d346980241f50861d923 cf6306710c0ab78062ec70aa8c82d336ee53fe900e55913a5ba6ce9f21562fe1 T1 0.913 5s2 5p3 2S+1=4 UHF E_HF -5.298798 E_VMC -5.299250 +/- 0.000510 dE -0.452 mHa -0.89 sigma 1400000 Sc/ccECP/sc_pp.data Sc 21 10 11 L2 so:no recipes/Sc/ccECP/Sc.ccECP.nwchem cf33620 2019-05-03 855b567b5df2fcffd67ef982af3e84dbab1d33dcb75159ccbb6ed67dab36cd20 5509a6af697e6441f2b70795a4db21a51b6c9e00828602c2e1b8d7f686f488a9 T1 0.935 3s2 3p6 3d1 4s2 2S+1=2 UHF E_HF -46.119670 E_VMC -46.120000 +/- 0.000481 dE -0.330 mHa -0.69 sigma 28100000 Se/ccECP/se_pp.data Se 34 28 6 L3 so:no recipes/Se/ccECP/Se.ccECP.nwchem b1da737 2019-07-19 4d185a556b70ae91be06e49a2fb05fcb8ea20c738256a1892c8d63b5b58e185b 42ea7acc29fb34d7483c7cba9c0c47d858e193fd2be1d7182e6e64d653c2b4fe T1 0.962 4s2 4p4 2S+1=3 UHF E_HF -9.148334 E_VMC -9.147538 +/- 0.000439 dE +0.796 mHa +1.81 sigma 4700000 Si/ccECP/si_pp.data Si 14 10 4 L2 so:no recipes/Si/ccECP/Si.ccECP.nwchem cf33620 2019-05-03 edfa041cc7fd22be731b72f740eaffc9527743d49a23d8f8fdc83923b4368c56 14a63d18b2ea99f3b171b887788c7249cf5ed768481ae8607616ab4a272b539f T1 0.914 3s2 3p2 2S+1=3 UHF E_HF -3.672495 E_VMC -3.672333 +/- 0.000572 dE +0.162 mHa +0.28 sigma 1000000 Si/ccECP_He_core/si_pp.data Si 14 2 12 L1 so:no recipes/Si/ccECP_He_core/Si.ccECP.nwchem cf33620 2019-05-03 09a5cb3a160e1203aa22af0f66a413f5a7fc1e24ac0397e7fe2e750a1e1bf4dc b3529e90afb30ec0e98ebfc4a545e5e5e193d47d401f48dbaa4282406249ef64 T1 0.928 2s2 2p6 3s2 3p2 2S+1=3 UHF E_HF -101.626106 E_VMC -101.626883 +/- 0.000518 dE -0.777 mHa -1.50 sigma 112300000 Sn/ccECP/sn_pp.data Sn 50 46 4 L3 so:yes recipes/Sn/ccECP/Sn.ccECP.nwchem 0f53a52 2022-07-25 df1d1444427e1f71181c6d48920f5e70182438dd159415874e15f1d01de90caf cbc32ec7cc5a7239f9ed3234207596bb3d6a7fbc336c857d27cedebf2d68ccf6 T1 0.891 5s2 5p2 2S+1=3 UHF E_HF -3.273655 E_VMC -3.273071 +/- 0.000452 dE +0.584 mHa +1.29 sigma 1200000 Sr/ccECP_28_core/sr_pp.data Sr 38 28 10 L3 so:yes recipes/Sr/ccECP_28_core/Sr.ccECP.nwchem 75532f2 2025-07-09 9175f8436dbfba6600360d4707adfa3fca4a47f9f329cc7bb40813c18676526e 43ccca6aca2748dd3cd40ccd64753cc741a3ec1fb9c816ffea9d4dd6208b1ea4 T1 0.950 4s2 4p6 5s2 2S+1=1 RHF E_HF -30.216853 E_VMC -30.216707 +/- 0.000500 dE +0.146 mHa +0.29 sigma 13400000 Sr/ccECP_36_core/sr_pp.data Sr 38 36 2 L3 so:no recipes/Sr/ccECP_36_core/Sr.ccECP.nwchem 75532f2 2025-07-09 c16e2f6b8ba4b86cce9dddd0acadd17bd76b066ef51a20985999550b41c6e1c2 60ba3ed3d66066b3941143cfb4fe7e6b7750d454323d0f3cc202186d32768820 T1 0.920 5s2 2S+1=1 RHF E_HF -0.568075 E_VMC -0.568007 +/- 0.000172 dE +0.068 mHa +0.39 sigma 1000000 Ta/ccECP/ta_pp.data Ta 73 60 13 L4 so:yes recipes/Ta/ccECP/Ta.ccECP.nwchem 995f5de 2024-01-18 4917f7e136281444f06e72d5abffd8c121e8feb6de5a2726dce57b66f1dbfcfe 4a4cb1c3e289f17d0e0628b9e992db0d432c52d0e48964180fe7c4b5c546e3a7 T1 0.942 5s2 5p6 5d3 6s2 2S+1=4 UHF E_HF -56.825378 E_VMC -56.824840 +/- 0.000549 dE +0.538 mHa +0.98 sigma 24400000 Tb/ccECP/tb_pp.data Tb 65 46 19 L4 so:yes recipes/Tb/ccECP/Tb.ccECP.nwchem 02f2b35 2022-11-18 3fb3917999bf282be40087907767b145f54ce70cfe7579f41579403af84769c5 83c394312871274a7eb6c23f609a1399dbd9b8aae4cbdeb7b24ad826d86a7eac T1 0.920 5s2 5p6 4f9 6s2 2S+1=6 UHF E_HF -126.025529 E_VMC -126.029966 +/- 0.004200 dE -4.437 mHa -1.06 sigma 37500000 Te/ccECP/te_pp.data Te 52 46 6 L3 so:yes recipes/Te/ccECP/Te.ccECP.nwchem 9656838 2022-07-11 e2b214c17108e6cacf934ebf57a98f64e2cdb6fbe86c3a7af99a18abc430d90d f9e5d77b2e9dc049ff9fbd31ffabf2309ed395107e8fd6e7643be9bb434e8d23 T1 0.965 5s2 5p4 2S+1=3 UHF E_HF -8.008170 E_VMC -8.008574 +/- 0.000496 dE -0.404 mHa -0.81 sigma 3000000 Ti/ccECP/ti_pp.data Ti 22 10 12 L2 so:no recipes/Ti/ccECP/Ti.ccECP.nwchem cf33620 2019-05-03 00fea68589b15e5454c6ee0029f5fb3782b3a46a6ac4ad6a221c96c4adcc399c cbcb349e4931bbfef58996503faa1f7a69d1d80656e03180523a5ff61807fe94 T1 0.933 3s2 3p6 3d2 4s2 2S+1=3 UHF E_HF -57.571409 E_VMC -57.571573 +/- 0.000550 dE -0.164 mHa -0.30 sigma 29800000 Tl/ccECP_60_core/tl_pp.data Tl 81 60 21 L4 so:yes recipes/Tl/ccECP_60_core/Tl.ccECP.nwchem 2ac2c78 2026-09-11 5aefe72025be04c50617f5270a522ce089a2257e1591e29f6e5b4b3c3319ee61 0b27b2f5a224466c52670ff5ec2a42aa11127aa2885e6c60468e037d77d8e278 T1 0.901 5s2 5p6 5d10 6s2 6p1 2S+1=2 UHF E_HF -171.482339 E_VMC -171.482450 +/- 0.000755 dE -0.111 mHa -0.15 sigma 42100000 Tl/ccECP_68_core/tl_pp.data Tl 81 68 13 L4 so:yes recipes/Tl/ccECP_68_core/Tl.ccECP.nwchem 2ac2c78 2026-09-11 ecdae2ae9f72f372147ec6f3fb9f0b041a1fe356ded6a3927cf4dd84e7b7a7bf 056e8dd5eec34a55d13d7a59bea23241d5fb0f868cf1a7c92304b932d5b2434d T1 0.907 5d10 6s2 6p1 2S+1=2 UHF E_HF -49.439315 E_VMC -49.439011 +/- 0.000606 dE +0.304 mHa +0.50 sigma 67200000 Tl/ccECP_78_core/tl_pp.data Tl 81 78 3 L4 so:no recipes/Tl/ccECP_78_core/Tl.ccECP.nwchem 2ac2c78 2026-09-11 3f6d29f9442a73c679cfa6eceee63b6531c60f00666798aba8270d289e5f854a b659ec85b4e3db78d61f8ade62d48ea4a9211d042ced9f17397fc0c63d43c297 T1 0.904 6s2 6p1 2S+1=2 UHF E_HF -1.987839 E_VMC -1.987254 +/- 0.000382 dE +0.585 mHa +1.53 sigma 1000000 V/ccECP/v_pp.data V 23 10 13 L2 so:no recipes/V/ccECP/V.ccECP.nwchem cf33620 2019-05-03 b59ea7412307c94c8037467e4c6e49b252cf60657ab690954a9e4a949d1e9600 0b529352bb5719cd1f508e25bcad0a7873d6ba16d2327d1d285e2008a3138628 T1 0.946 3s2 3p6 3d3 4s2 2S+1=4 UHF E_HF -70.845753 E_VMC -70.846296 +/- 0.000551 dE -0.543 mHa -0.99 sigma 39500000 W/ccECP/w_pp.data W 74 60 14 L4 so:yes recipes/W/ccECP/W.ccECP.nwchem 9656838 2022-07-11 8b80aeab13a4ff1541b73b8e40f99e2f7777616ba0c9beb4f140af5d4d13639c 83e17c0ac5a2b97058753ed445db1673ec6e7325baf30226ae7a5a67f29620f7 T1 0.931 5s2 5p6 5d4 6s2 2S+1=5 UHF E_HF -66.700082 E_VMC -66.700403 +/- 0.000526 dE -0.321 mHa -0.61 sigma 29100000 Y/ccECP/y_pp.data Y 39 28 11 L3 so:yes recipes/Y/ccECP/Y.ccECP.nwchem 995f5de 2024-01-18 2b56b9a8164afdc3bec347c0a5a915a7884a82e50a4db8ffd83b9769de8c096b 1f7b0c94c8de4555caa6ee4fb8fb25444c5d21cb83331ecf3868dc8fbd9905ae T1 0.924 4s2 4p6 4d1 5s2 2S+1=2 UHF E_HF -37.814435 E_VMC -37.815033 +/- 0.000488 dE -0.598 mHa -1.23 sigma 19000000 Zn/ccECP-soft/zn_pp.data Zn 30 10 20 L2 so:no recipes/Zn/ccECP-soft/Zn.ccECP-soft.nwchem 7b1f379 2022-10-06 c192e08045e7552112efb10eec8fabe5aa58bd64825682bcf71784555178555b 5ad09adc2d1faf54d89dbec17bb6b7428f25b5300c3639d1be49444632084c9f T1 0.898 3s2 3p6 3d10 4s2 2S+1=1 RHF E_HF -221.198927 E_VMC -221.199719 +/- 0.002927 dE -0.791 mHa -0.27 sigma 47900000 Zn/ccECP/zn_pp.data Zn 30 10 20 L2 so:no recipes/Zn/ccECP/Zn.ccECP.nwchem cf33620 2019-05-03 a2e495feb4ddd8805585cd75abaadc043e3e996c3f35418b579227504467bae9 d2a6427db63cf5efee77183beed1597f3bfe4bdccf3bdc3776cb0734a1085054 T1 0.916 3s2 3p6 3d10 4s2 2S+1=1 RHF E_HF -225.275007 E_VMC -225.275706 +/- 0.001101 dE -0.699 mHa -0.63 sigma 50600000 Zr/ccECP/zr_pp.data Zr 40 28 12 L3 so:yes recipes/Zr/ccECP/Zr.ccECP.nwchem 995f5de 2024-01-18 e25ab7aff3c3a101d20858396e9120dd0e57ddc5ebda822df679c15ad77a58fe 7ec4277d02e1e483561c04c2f9dbaef99bced9543f3a55da8ce2d52a3b2006cd T1 0.947 4s2 4p6 4d2 5s2 2S+1=3 UHF E_HF -46.318320 E_VMC -46.318554 +/- 0.000509 dE -0.234 mHa -0.46 sigma 20200000