From ad8adda841043f78014104b82f4447d84bc17163 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 4 Feb 2020 19:04:36 +0100 Subject: [PATCH] Documentation in configure --- configure | 14 + data/basis/00_README.rst | 7 +- data/basis/3-21g | 1917 + data/basis/4-31g | 231 + data/basis/6-31++g | 546 + data/basis/6-31++g_star | 579 + data/basis/6-31++g_star_star | 582 + data/basis/6-31+g | 542 + data/basis/6-31+g_star | 575 + data/basis/6-311++g_2d_2p | 748 + data/basis/6-311++g_3df_3pd | 708 + data/basis/6-311++g_star_star | 711 + data/basis/6-311+g_star | 717 + data/basis/6-311G_star | 1028 + data/basis/6-311G_star_star | 1032 + data/basis/6-311g | 978 + data/basis/6-311g_2df_2pd | 398 + data/basis/6-31g | 1468 + data/basis/6-31g_3df_3pd | 622 + data/basis/6-31g_star | 1536 + data/basis/6-31g_star_star | 1540 + data/basis/ano-rcc | 57235 ++++++++++++++++++++++++++ data/basis/ano2_ames | 863 + data/basis/ano_ames | 2176 + data/basis/apr-cc-pv_q+d_z | 1240 + data/basis/aug-cc-pcv5z | 1774 + data/basis/aug-cc-pcvdz | 974 + data/basis/aug-cc-pcvqz | 1803 + data/basis/aug-cc-pcvtz | 1369 + data/basis/aug-cc-pv5z | 8128 ++++ data/basis/aug-cc-pv6z | 1782 + data/basis/aug-cc-pvdz | 3719 ++ data/basis/aug-cc-pvqz | 6208 +++ data/basis/aug-cc-pvtz | 4799 +++ data/basis/aug-cc-pwcv5z | 6622 +++ data/basis/aug-cc-pwcvdz | 735 + data/basis/aug-cc-pwcvqz | 5290 +++ data/basis/aug-cc-pwcvtz | 3802 ++ data/basis/cc-pcv5z | 1747 + data/basis/cc-pcvdz | 994 + data/basis/cc-pcvqz | 1844 + data/basis/cc-pcvtz | 1407 + data/basis/cc-pv5z | 7912 ++++ data/basis/cc-pv6z | 1686 + data/basis/cc-pv8z | 245 + data/basis/cc-pv9z | 183 + data/basis/cc-pvdz | 3609 ++ data/basis/cc-pvqz | 6029 +++ data/basis/cc-pvtz | 4663 +++ data/basis/cc-pwcv5z | 6337 +++ data/basis/cc-pwcvdz | 662 + data/basis/cc-pwcvqz | 5039 +++ data/basis/cc-pwcvtz | 3605 ++ data/basis/d-aug-cc-pv5z | 738 + data/basis/d-aug-cc-pv6z | 583 + data/basis/d-aug-cc-pvdz | 322 + data/basis/d-aug-cc-pvqz | 575 + data/basis/d-aug-cc-pvtz | 435 + data/basis/def2-qzvp | 6646 +++ data/basis/def2-qzvpd | 5333 +++ data/basis/def2-qzvpp | 6878 ++++ data/basis/def2-qzvppd | 5481 +++ data/basis/def2-sv_p | 4189 ++ data/basis/def2-svp | 4279 ++ data/basis/def2-svpd | 3357 ++ data/basis/def2-tzvp | 5030 +++ data/basis/def2-tzvpd | 3982 ++ data/basis/def2-tzvpp | 5232 +++ data/basis/def2-tzvppd | 4142 ++ data/basis/install.py | 13 +- data/basis/jul-cc-pv_d+d_z | 862 + data/basis/jul-cc-pv_q+d_z | 1336 + data/basis/jul-cc-pv_t+d_z | 1094 + data/basis/jun-cc-pv_d+d_z | 830 + data/basis/jun-cc-pv_q+d_z | 1304 + data/basis/jun-cc-pv_t+d_z | 1062 + data/basis/lanl08 | 2773 ++ data/basis/lanl08+ | 518 + data/basis/lanl08d | 621 + data/basis/lanl08f | 1524 + data/basis/m6-31g | 509 + data/basis/may-cc-pv_q+d_z | 1272 + data/basis/may-cc-pv_t+d_z | 1030 + data/basis/midi_bang | 296 + data/basis/midi_huzinaga | 387 + data/basis/mini | 350 + data/basis/pv6z | 331 + data/basis/pv7z | 870 + data/basis/pvdz_ahlrichs | 1132 + data/basis/sto-2g | 1334 + data/basis/sto-3g | 1738 + data/basis/sto-3g_star | 206 + data/basis/sto-4g | 2142 + data/basis/sto-5g | 2546 ++ data/basis/sto-6g | 2950 ++ ocaml/Gto.ml | 2 +- ocaml/Input_determinants_by_hand.ml | 2 - ocaml/qp_create_ezfio.ml | 29 +- ocaml/qp_set_mo_class.ml | 5 - ocaml/qp_tunnel.ml | 5 - 100 files changed, 257184 insertions(+), 51 deletions(-) create mode 100644 data/basis/3-21g create mode 100644 data/basis/4-31g create mode 100644 data/basis/6-31++g create mode 100644 data/basis/6-31++g_star create mode 100644 data/basis/6-31++g_star_star create mode 100644 data/basis/6-31+g create mode 100644 data/basis/6-31+g_star create mode 100644 data/basis/6-311++g_2d_2p create mode 100644 data/basis/6-311++g_3df_3pd create mode 100644 data/basis/6-311++g_star_star create mode 100644 data/basis/6-311+g_star create mode 100644 data/basis/6-311G_star create mode 100644 data/basis/6-311G_star_star create mode 100644 data/basis/6-311g create mode 100644 data/basis/6-311g_2df_2pd create mode 100644 data/basis/6-31g create mode 100644 data/basis/6-31g_3df_3pd create mode 100644 data/basis/6-31g_star create mode 100644 data/basis/6-31g_star_star create mode 100644 data/basis/ano-rcc create mode 100644 data/basis/ano2_ames create mode 100644 data/basis/ano_ames create mode 100644 data/basis/apr-cc-pv_q+d_z create mode 100644 data/basis/aug-cc-pcv5z create mode 100644 data/basis/aug-cc-pcvdz create mode 100644 data/basis/aug-cc-pcvqz create mode 100644 data/basis/aug-cc-pcvtz create mode 100644 data/basis/aug-cc-pv5z create mode 100644 data/basis/aug-cc-pv6z create mode 100644 data/basis/aug-cc-pvdz create mode 100644 data/basis/aug-cc-pvqz create mode 100644 data/basis/aug-cc-pvtz create mode 100644 data/basis/aug-cc-pwcv5z create mode 100644 data/basis/aug-cc-pwcvdz create mode 100644 data/basis/aug-cc-pwcvqz create mode 100644 data/basis/aug-cc-pwcvtz create mode 100644 data/basis/cc-pcv5z create mode 100644 data/basis/cc-pcvdz create mode 100644 data/basis/cc-pcvqz create mode 100644 data/basis/cc-pcvtz create mode 100644 data/basis/cc-pv5z create mode 100644 data/basis/cc-pv6z create mode 100644 data/basis/cc-pv8z create mode 100644 data/basis/cc-pv9z create mode 100644 data/basis/cc-pvdz create mode 100644 data/basis/cc-pvqz create mode 100644 data/basis/cc-pvtz create mode 100644 data/basis/cc-pwcv5z create mode 100644 data/basis/cc-pwcvdz create mode 100644 data/basis/cc-pwcvqz create mode 100644 data/basis/cc-pwcvtz create mode 100644 data/basis/d-aug-cc-pv5z create mode 100644 data/basis/d-aug-cc-pv6z create mode 100644 data/basis/d-aug-cc-pvdz create mode 100644 data/basis/d-aug-cc-pvqz create mode 100644 data/basis/d-aug-cc-pvtz create mode 100644 data/basis/def2-qzvp create mode 100644 data/basis/def2-qzvpd create mode 100644 data/basis/def2-qzvpp create mode 100644 data/basis/def2-qzvppd create mode 100644 data/basis/def2-sv_p create mode 100644 data/basis/def2-svp create mode 100644 data/basis/def2-svpd create mode 100644 data/basis/def2-tzvp create mode 100644 data/basis/def2-tzvpd create mode 100644 data/basis/def2-tzvpp create mode 100644 data/basis/def2-tzvppd create mode 100644 data/basis/jul-cc-pv_d+d_z create mode 100644 data/basis/jul-cc-pv_q+d_z create mode 100644 data/basis/jul-cc-pv_t+d_z create mode 100644 data/basis/jun-cc-pv_d+d_z create mode 100644 data/basis/jun-cc-pv_q+d_z create mode 100644 data/basis/jun-cc-pv_t+d_z create mode 100644 data/basis/lanl08 create mode 100644 data/basis/lanl08+ create mode 100644 data/basis/lanl08d create mode 100644 data/basis/lanl08f create mode 100644 data/basis/m6-31g create mode 100644 data/basis/may-cc-pv_q+d_z create mode 100644 data/basis/may-cc-pv_t+d_z create mode 100644 data/basis/midi_bang create mode 100644 data/basis/midi_huzinaga create mode 100644 data/basis/mini create mode 100644 data/basis/pv6z create mode 100644 data/basis/pv7z create mode 100644 data/basis/pvdz_ahlrichs create mode 100644 data/basis/sto-2g create mode 100644 data/basis/sto-3g create mode 100644 data/basis/sto-3g_star create mode 100644 data/basis/sto-4g create mode 100644 data/basis/sto-5g create mode 100644 data/basis/sto-6g diff --git a/configure b/configure index d2915a5e..7237eb96 100755 --- a/configure +++ b/configure @@ -502,6 +502,20 @@ echo " (__)\ )\/\. " echo " ||----w | " echo " || || " echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" +echo "" +echo "If you have PIP, you can install the Basis Sex Exchange command-line tool:" +echo "" +echo " ./configure -i bse" +echo "" +echo "Format is GAMESS/US, and combined sp, spd, ... contractions should be removed." +echo "For example:" +echo "" +echo " bse get-basis --unc-spdf STO-3G gamess_us > sto-3g" +echo "" +echo "For help, run" +echo "" +echo " bse -h" +echo "" printf "\e[m\n" diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst index 92cae3f4..2167307d 100644 --- a/data/basis/00_README.rst +++ b/data/basis/00_README.rst @@ -1,12 +1,9 @@ -Install in this directory the basis set files you use regularly. -GAMESS US format is required. +${QP_ROOT}/data/basis contains basis set files. Install here the basis set +files you use regularly. GAMESS US format is required. Basis sets can be easily downloaded from the Basis Set Exchange Website https://www.basissetexchange.org , or using the command-line tool they provide. -The `install.sh` script proposed in this directory will try to download and -install the MolSSI-BSE / basis_set_exchange database, and provide a few common -basis sets. diff --git a/data/basis/3-21g b/data/basis/3-21g new file mode 100644 index 00000000..838c7f50 --- /dev/null +++ b/data/basis/3-21g @@ -0,0 +1,1917 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 3-21G +! Description: 3-21G Split-valence basis set +! Role: orbital +! Version: 1 (Data from Gaussian 09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 2 +1 0.5447178000E+01 0.1562849787E+00 +2 0.8245472400E+00 0.9046908767E+00 +S 1 +1 0.1831915800E+00 1.0000000 + +HELIUM +S 2 +1 0.1362670000E+02 0.1752298718E+00 +2 0.1999350000E+01 0.8934823465E+00 +S 1 +1 0.3829930000E+00 1.0000000 + +LITHIUM +S 3 +1 0.3683820000E+02 0.6966866381E-01 +2 0.5481720000E+01 0.3813463493E+00 +3 0.1113270000E+01 0.6817026244E+00 +S 2 +1 0.5402050000E+00 -0.2631264058E+00 +2 0.1022550000E+00 0.1143387418E+01 +S 1 +1 0.2856450000E-01 0.1000000000E+01 +P 2 +1 0.5402050000E+00 0.1615459708E+00 +2 0.1022550000E+00 0.9156628347E+00 +P 1 +1 0.2856450000E-01 0.1000000000E+01 + +BERYLLIUM +S 3 +1 0.7188760000E+02 0.6442630975E-01 +2 0.1072890000E+02 0.3660960554E+00 +3 0.2222050000E+01 0.6959341053E+00 +S 2 +1 0.1295480000E+01 -0.4210640659E+00 +2 0.2688810000E+00 0.1224070192E+01 +S 1 +1 0.7735010000E-01 0.1000000000E+01 +P 2 +1 0.1295480000E+01 0.2051319237E+00 +2 0.2688810000E+00 0.8825276719E+00 +P 1 +1 0.7735010000E-01 0.1000000000E+01 + +BORON +S 3 +1 0.1164340000E+03 0.6296046589E-01 +2 0.1743140000E+02 0.3633038032E+00 +3 0.3680160000E+01 0.6972546223E+00 +S 2 +1 0.2281870000E+01 -0.3686634773E+00 +2 0.4652480000E+00 0.1199444806E+01 +S 1 +1 0.1243280000E+00 0.1000000000E+01 +P 2 +1 0.2281870000E+01 0.2311519023E+00 +2 0.4652480000E+00 0.8667636337E+00 +P 1 +1 0.1243280000E+00 0.1000000000E+01 + +CARBON +S 3 +1 0.1722560000E+03 0.6176690738E-01 +2 0.2591090000E+02 0.3587940429E+00 +3 0.5533350000E+01 0.7007130837E+00 +S 2 +1 0.3664980000E+01 -0.3958951621E+00 +2 0.7705450000E+00 0.1215834356E+01 +S 1 +1 0.1958570000E+00 0.1000000000E+01 +P 2 +1 0.3664980000E+01 0.2364599466E+00 +2 0.7705450000E+00 0.8606188057E+00 +P 1 +1 0.1958570000E+00 0.1000000000E+01 + +NITROGEN +S 3 +1 0.2427660000E+03 0.5986570051E-01 +2 0.3648510000E+02 0.3529550030E+00 +3 0.7814490000E+01 0.7065130060E+00 +S 2 +1 0.5425220000E+01 -0.4133000774E+00 +2 0.1149150000E+01 0.1224417267E+01 +S 1 +1 0.2832050000E+00 0.1000000000E+01 +P 2 +1 0.5425220000E+01 0.2379720162E+00 +2 0.1149150000E+01 0.8589530586E+00 +P 1 +1 0.2832050000E+00 0.1000000000E+01 + +OXYGEN +S 3 +1 0.3220370000E+03 0.5923939339E-01 +2 0.4843080000E+02 0.3514999608E+00 +3 0.1042060000E+02 0.7076579210E+00 +S 2 +1 0.7402940000E+01 -0.4044535832E+00 +2 0.1576200000E+01 0.1221561761E+01 +S 1 +1 0.3736840000E+00 0.1000000000E+01 +P 2 +1 0.7402940000E+01 0.2445861070E+00 +2 0.1576200000E+01 0.8539553735E+00 +P 1 +1 0.3736840000E+00 0.1000000000E+01 + +FLUORINE +S 3 +1 0.4138010000E+03 0.5854830293E-01 +2 0.6224460000E+02 0.3493080175E+00 +3 0.1343400000E+02 0.7096320355E+00 +S 2 +1 0.9777590000E+01 -0.4073262777E+00 +2 0.2086170000E+01 0.1223137831E+01 +S 1 +1 0.4823830000E+00 0.1000000000E+01 +P 2 +1 0.9777590000E+01 0.2466800032E+00 +2 0.2086170000E+01 0.8523210110E+00 +P 1 +1 0.4823830000E+00 0.1000000000E+01 + +NEON +S 3 +1 0.5157240000E+03 0.5814303044E-01 +2 0.7765380000E+02 0.3479511822E+00 +3 0.1681360000E+02 0.7107143721E+00 +S 2 +1 0.1248300000E+02 -0.4099223208E+00 +2 0.2664510000E+01 0.1224310958E+01 +S 1 +1 0.6062500000E+00 0.1000000000E+01 +P 2 +1 0.1248300000E+02 0.2474599836E+00 +2 0.2664510000E+01 0.8517429435E+00 +P 1 +1 0.6062500000E+00 0.1000000000E+01 + +SODIUM +S 3 +1 0.5476130000E+03 0.6749111801E-01 +2 0.8206780000E+02 0.3935051050E+00 +3 0.1769170000E+02 0.6656051776E+00 +S 3 +1 0.1754070000E+02 -0.1119370290E+00 +2 0.3793980000E+01 0.2546540659E+00 +3 0.9064410000E+00 0.8444172187E+00 +S 2 +1 0.5018240000E+00 -0.2196604975E+00 +2 0.6094580000E-01 0.1089122467E+01 +S 1 +1 0.2443490000E-01 0.1000000000E+01 +P 3 +1 0.1754070000E+02 0.1282330093E+00 +2 0.3793980000E+01 0.4715330341E+00 +3 0.9064410000E+00 0.6042730437E+00 +P 2 +1 0.5018240000E+00 0.9066487958E-02 +2 0.6094580000E-01 0.9972017754E+00 +P 1 +1 0.2443490000E-01 0.1000000000E+01 + +MAGNESIUM +S 3 +1 0.6528410000E+03 0.6759814295E-01 +2 0.9838050000E+02 0.3917776694E+00 +3 0.2129960000E+02 0.6666604374E+00 +S 3 +1 0.2337270000E+02 -0.1102459524E+00 +2 0.5199530000E+01 0.1841189206E+00 +3 0.1315080000E+01 0.8963986133E+00 +S 2 +1 0.6113490000E+00 -0.3611025933E+00 +2 0.1418410000E+00 0.1215055361E+01 +S 1 +1 0.4640110000E-01 0.1000000000E+01 +P 3 +1 0.2337270000E+02 0.1210138991E+00 +2 0.5199530000E+01 0.4628096140E+00 +3 0.1315080000E+01 0.6069064938E+00 +P 2 +1 0.6113490000E+00 0.2426330920E-01 +2 0.1418410000E+00 0.9866733739E+00 +P 1 +1 0.4640110000E-01 0.1000000000E+01 + +ALUMINUM +S 3 +1 0.7757370000E+03 0.6683469647E-01 +2 0.1169520000E+03 0.3890609795E+00 +3 0.2533260000E+02 0.6694679647E+00 +S 3 +1 0.2947960000E+02 -0.1079020233E+00 +2 0.6633140000E+01 0.1462450316E+00 +3 0.1726750000E+01 0.9237301994E+00 +S 2 +1 0.9461600000E+00 -0.3203269091E+00 +2 0.2025060000E+00 0.1184119664E+01 +S 1 +1 0.6390880000E-01 0.1000000000E+01 +P 3 +1 0.2947960000E+02 0.1175739856E+00 +2 0.6633140000E+01 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 4-31G +! Description: 4-31G valence double-zeta basis set +! Role: orbital +! Version: 1 (Data from Gaussian 09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 0.1873113696E+02 0.3349460434E-01 +2 0.2825394365E+01 0.2347269535E+00 +3 0.6401216923E+00 0.8137573261E+00 +S 1 +1 0.1612777588E+00 1.0000000 + +HELIUM +S 3 +1 0.3842163400E+02 0.4013973935E-01 +2 0.5778030000E+01 0.2612460970E+00 +3 0.1241774000E+01 0.7931846246E+00 +S 1 +1 0.2979640000E+00 1.0000000 + +BORON +S 4 +1 0.3307528520E+03 0.1799417960E-01 +2 0.4984386500E+02 0.1246937000E+00 +3 0.1111705350E+02 0.4343353750E+00 +4 0.2922724310E+01 0.5609793740E+00 +S 3 +1 0.5681264621E+01 -0.1303870779E+00 +2 0.1454404593E+01 -0.2514343898E+00 +3 0.4283785757E+00 0.1205129199E+01 +S 1 +1 0.1442191733E+00 0.1000000000E+01 +P 3 +1 0.5681264621E+01 0.6374292252E-01 +2 0.1454404593E+01 0.2761330531E+00 +3 0.4283785757E+00 0.7773865962E+00 +P 1 +1 0.1442191733E+00 0.1000000000E+01 + +CARBON +S 4 +1 0.4869669280E+03 0.1772582290E-01 +2 0.7337109420E+02 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31++G +! Description: 6-31G + diffuse on all atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31++G* +! Description: 6-31G + diffuse functions on all atoms, polarization on +! heavy atoms +! Role: orbital +! 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0.1000000000E+01 +D 1 +1 0.8500000000E+00 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/6-31++g_star_star b/data/basis/6-31++g_star_star new file mode 100644 index 00000000..e2eda90e --- /dev/null +++ b/data/basis/6-31++g_star_star @@ -0,0 +1,582 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31++G** +! Description: 6-31G + diffuse and polarization functions on all atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31+G +! Description: 6-31G + diffuse on heavy atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31+G* +! Description: 6-31G + diffuse and polarization functions on heavy +! atoms +! Role: orbital +! 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newline at end of file diff --git a/data/basis/6-311++g_2d_2p b/data/basis/6-311++g_2d_2p new file mode 100644 index 00000000..a46cdfc5 --- /dev/null +++ b/data/basis/6-311++g_2d_2p @@ -0,0 +1,748 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311++G(2d,2p) +! Description: 6-311++G(2d,2p) +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311++G(3df,3pd) +! Description: 6-311++G(3df,3pd) +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311++G** +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with +! diffuse+polarization on all atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311+G* +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with +! diffuse+polarization on heavy atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G* +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G** +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G(2df,2pd) +! Description: 6-311G(2df,2pd) +! Role: orbital +! 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new file mode 100644 index 00000000..e154088a --- /dev/null +++ b/data/basis/6-31g @@ -0,0 +1,1468 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G +! Description: 6-31G valence double-zeta +! Role: orbital +! Version: 1 (Data from Gaussian 09/GAMESS) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 0.1873113696E+02 0.3349460434E-01 +2 0.2825394365E+01 0.2347269535E+00 +3 0.6401216923E+00 0.8137573261E+00 +S 1 +1 0.1612777588E+00 1.0000000 + +HELIUM +S 3 +1 0.3842163400E+02 0.4013973935E-01 +2 0.5778030000E+01 0.2612460970E+00 +3 0.1241774000E+01 0.7931846246E+00 +S 1 +1 0.2979640000E+00 1.0000000 + +LITHIUM +S 6 +1 0.6424189150E+03 0.2142607810E-02 +2 0.9679851530E+02 0.1620887150E-01 +3 0.2209112120E+02 0.7731557250E-01 +4 0.6201070250E+01 0.2457860520E+00 +5 0.1935117680E+01 0.4701890040E+00 +6 0.6367357890E+00 0.3454708450E+00 +S 3 +1 0.2324918408E+01 -0.3509174574E-01 +2 0.6324303556E+00 -0.1912328431E+00 +3 0.7905343475E-01 0.1083987795E+01 +S 1 +1 0.3596197175E-01 0.1000000000E+01 +P 3 +1 0.2324918408E+01 0.8941508043E-02 +2 0.6324303556E+00 0.1410094640E+00 +3 0.7905343475E-01 0.9453636953E+00 +P 1 +1 0.3596197175E-01 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G(3df,3pd) +! Description: 6-31G(3df,3pd) +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G* +! Description: 6-31G + polarization on heavy atoms +! Role: orbital +! 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G** +! Description: 6-31G + polarization on all atoms +! Role: orbital +! 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b/data/basis/ano-rcc @@ -0,0 +1,57235 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: ANO-RCC +! Description: Full ANO-RCC basis +! Role: orbital +! 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00000000..a9250e80 --- /dev/null +++ b/data/basis/ano2_ames @@ -0,0 +1,863 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: NASA Ames ANO2 +! Description: VQZ3P Valence Quadruple Zeta + Polarization on All +! Atoms +! Role: orbital +! 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at end of file diff --git a/data/basis/ano_ames b/data/basis/ano_ames new file mode 100644 index 00000000..5556376e --- /dev/null +++ b/data/basis/ano_ames @@ -0,0 +1,2176 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: NASA Ames ANO +! Description: VQZ3P Valence Quadruple Zeta + Polarization on All +! Atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: apr-cc-pV(Q+d)Z +! Description: apr-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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b/data/basis/aug-cc-pcv5z @@ -0,0 +1,1774 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCV5Z +! Description: 5ZP Quintuple Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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a/data/basis/aug-cc-pcvdz b/data/basis/aug-cc-pcvdz new file mode 100644 index 00000000..69aefa5a --- /dev/null +++ b/data/basis/aug-cc-pcvdz @@ -0,0 +1,974 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCVQZ +! Description: QZP Quadruple Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCVTZ +! Description: TZP Triple Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pV5Z +! Description: aug-cc-pV5Z +! Role: orbital +! 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index 00000000..c8d07db7 --- /dev/null +++ b/data/basis/aug-cc-pv6z @@ -0,0 +1,1782 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pV6Z +! Description: aug-cc-pV6Z +! Role: orbital +! 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pVDZ +! Description: aug-cc-pVDZ +! Role: orbital +! 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pVQZ +! Description: aug-cc-pVQZ +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pVTZ +! Description: aug-cc-pVTZ +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCV5Z +! Description: 5Z4P Quintuple Zeta + Polarization + Tight Core + +! Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core + +! Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCVQZ +! Description: QZ3P Quadruple Zeta + Polarization + Tight Core + +! diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCVTZ +! Description: TZ2P Triple Zeta + Polarization + Tight Core + +! Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCV5Z +! Description: cc-pCV5Z +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCVQZ +! Description: QZ3P Quadruple Zeta + Polarization + Tight Core +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCVTZ +! Description: TZ2P Triple Zeta + Polarization + Tight Core +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV5Z +! Description: cc-pV5Z +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV6Z +! Description: cc-pV6Z +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV8Z +! Description: cc-pV8Z +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV9Z +! Description: V7Z6P Valence Octuple Zeta + Polarization on All Atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pVDZ +! Description: cc-pVDZ +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pVQZ +! Description: cc-pVQZ +! Role: orbital +! 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a/data/basis/cc-pvtz b/data/basis/cc-pvtz new file mode 100644 index 00000000..1881352d --- /dev/null +++ b/data/basis/cc-pvtz @@ -0,0 +1,4663 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pVTZ +! Description: cc-pVTZ +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCV5Z +! Description: 5Z4P Quintuple Zeta + Polarization + Tight Core +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCVQZ +! Description: QZ3P Quadruple Zeta + Polarization + Tight Core +! Role: orbital +! 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2.5630 1.000000 +$END \ No newline at end of file diff --git a/data/basis/cc-pwcvtz b/data/basis/cc-pwcvtz new file mode 100644 index 00000000..e0fdd33b --- /dev/null +++ b/data/basis/cc-pwcvtz @@ -0,0 +1,3605 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCVTZ +! Description: TZ2P Triple Zeta + Polarization + Tight Core +! Role: orbital +! 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--- /dev/null +++ b/data/basis/d-aug-cc-pv5z @@ -0,0 +1,738 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pV5Z +! Description: V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pV6Z +! Description: V6Z5P Valence Sextuple Zeta + Polarization + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pVDZ +! Description: VDZ2PD Valence Double Zeta + Polarization + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pVQZ +! Description: VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pVTZ +! Description: VTZ2PD Valence Triple Zeta + Polarization + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVP +! Description: def2-QZVP +! Role: orbital +! 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2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-qzvpd b/data/basis/def2-qzvpd new file mode 100644 index 00000000..a3c2026e --- /dev/null +++ b/data/basis/def2-qzvpd @@ -0,0 +1,5333 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVPD +! Description: def2-QZVPD +! Role: orbital +! 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0.10100000000E-01 +4 7.3050000000 -0.87309000000E-01 +5 4.2747700000 0.71452000000E-01 +6 2.6114200000 0.29537800000 +7 1.5667400000 0.35873100000 +8 0.96097900000 0.25612000000 +D 1 +1 0.59653500000 1.0000000 +D 1 +1 0.34202800000 1.0000000 +D 1 +1 0.15160000000 1.0000000 +D 1 +1 0.59685507179E-01 1.0000000 +F 1 +1 3.2498641894 1.0000000 +F 1 +1 1.5556400000 1.0000000 +F 1 +1 0.594000000 1.0000000 +F 1 +1 0.268400000 1.0000000 +G 1 +1 0.476300000 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- 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----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-qzvpp b/data/basis/def2-qzvpp new file mode 100644 index 00000000..fa7ffb65 --- /dev/null +++ b/data/basis/def2-qzvpp @@ -0,0 +1,6878 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVPP +! Description: def2-QZVPP +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 4 +1 190.6916900 0.70815167E-03 +2 28.6055320 0.54678827E-02 +3 6.5095943 0.27966605E-01 +4 1.8412455 0.10764538 +S 1 +1 0.59853725 1.0000000 +S 1 +1 0.21397624 1.0000000 +S 1 +1 0.80316286E-01 1.0000000 +P 1 +1 2.29200000 1.0000000 +P 1 +1 0.83800000 1.0000000 +P 1 +1 0.29200000 1.0000000 +D 1 +1 2.06200000 1.0000000 +D 1 +1 0.66200000 1.0000000 +F 1 +1 1.39700000 1.0000000 + +HELIUM +S 5 +1 1144.6470809 0.35861578618E-03 +2 171.64596667 0.27725434466E-02 +3 39.066056254 0.14241892216E-01 +4 11.051401989 0.55457352277E-01 +5 3.5725574473 0.16170511810 +S 1 +1 1.2429415962 .33177883833 +S 1 +1 0.44807668730 .42014033068 +S 1 +1 0.16411579128 .18652273014 +P 1 +1 5.99400000 1.0000000 +P 1 +1 1.74500000 1.0000000 +P 1 +1 0.56000000 1.0000000 +D 1 +1 4.29900000 1.0000000 +D 1 +1 1.22300000 1.0000000 +F 1 +1 2.68000000 1.0000000 + +LITHIUM +S 9 +1 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3.0086421207 1.0000000 +F 1 +1 1.4237200000 1.0000000 +F 1 +1 0.538900000 1.0000000 +F 1 +1 0.228700000 1.0000000 +G 1 +1 0.436300000 1.0000000 + +RADON +S 9 +1 12715.6000000 0.47000000000E-04 +2 1913.3000000 0.33800000000E-03 +3 429.95600000 0.12800000000E-02 +4 100.97800000 0.27820000000E-02 +5 24.470800000 -0.10042100000 +6 15.292200000 0.53982400000 +7 9.5548300000 -0.57385600000 +8 5.9666100000 -0.61000000000 +9 2.3893900000 0.79325300000 +S 3 +1 17.195195341 0.16333005101 +2 14.230303720 -0.27167744770 +3 3.0760339153 0.52372666490 +S 1 +1 1.3276477516 1.0000000 +S 1 +1 0.69973866760 1.0000000 +S 1 +1 0.33174234887 1.0000000 +S 1 +1 0.16093431878 1.0000000 +S 1 +1 0.75883596172E-01 1.0000000 +P 7 +1 131.70800000 0.58500000000E-03 +2 21.401600000 -0.14438000000E-01 +3 13.382600000 0.17009500000 +4 8.3688000000 -0.42250400000 +5 5.2294500000 -0.17190000000E-02 +6 2.4768500000 0.60115800000 +7 1.3018000000 0.49278000000 +P 3 +1 9.0768547920 -0.23950411879 +2 8.3822367043 0.28554010268 +3 0.70618692299 0.46017587936 +P 1 +1 0.64553860374 1.0000000 +P 1 +1 0.28380500916 1.0000000 +P 1 +1 0.13160518578 1.0000000 +P 1 +1 0.58958259826E-01 1.0000000 +D 8 +1 183.73000000 0.12900000000E-03 +2 54.689700000 0.94900000000E-03 +3 16.425500000 0.10100000000E-01 +4 7.3050000000 -0.87309000000E-01 +5 4.2747700000 0.71452000000E-01 +6 2.6114200000 0.29537800000 +7 1.5667400000 0.35873100000 +8 0.96097900000 0.25612000000 +D 1 +1 0.59653500000 1.0000000 +D 1 +1 0.34202800000 1.0000000 +D 1 +1 0.15160000000 1.0000000 +F 1 +1 3.2498641894 1.0000000 +F 1 +1 1.5556400000 1.0000000 +F 1 +1 0.594000000 1.0000000 +F 1 +1 0.268400000 1.0000000 +G 1 +1 0.476300000 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-qzvppd b/data/basis/def2-qzvppd new file mode 100644 index 00000000..1b967d3a --- /dev/null +++ b/data/basis/def2-qzvppd @@ -0,0 +1,5481 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVPPD +! Description: def2-QZVPPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 4 +1 190.6916900 0.70815167E-03 +2 28.6055320 0.54678827E-02 +3 6.5095943 0.27966605E-01 +4 1.8412455 0.10764538 +S 1 +1 0.59853725 1.0000000 +S 1 +1 0.21397624 1.0000000 +S 1 +1 0.80316286E-01 1.0000000 +P 1 +1 2.29200000 1.0000000 +P 1 +1 0.83800000 1.0000000 +P 1 +1 0.29200000 1.0000000 +P 1 +1 0.84063199228E-01 1.0000000 +D 1 +1 2.06200000 1.0000000 +D 1 +1 0.66200000 1.0000000 +F 1 +1 1.39700000 1.0000000 + +HELIUM +S 5 +1 1144.6470809 0.35861578618E-03 +2 171.64596667 0.27725434466E-02 +3 39.066056254 0.14241892216E-01 +4 11.051401989 0.55457352277E-01 +5 3.5725574473 0.16170511810 +S 1 +1 1.2429415962 .33177883833 +S 1 +1 0.44807668730 .42014033068 +S 1 +1 0.16411579128 .18652273014 +P 1 +1 5.99400000 1.0000000 +P 1 +1 1.74500000 1.0000000 +P 1 +1 0.56000000 1.0000000 +P 1 +1 0.16298923122 1.0000000 +D 1 +1 4.29900000 1.0000000 +D 1 +1 1.22300000 1.0000000 +F 1 +1 2.68000000 1.0000000 + +LITHIUM +S 9 +1 14853.9770850 0.42711388815E-04 +2 2225.2236477 0.33235310800E-03 +3 504.88739008 0.17518436649E-02 +4 142.45847548 0.73477995850E-02 +5 46.315599580 0.25899837683E-01 +6 16.655335474 0.76670682431E-01 +7 6.4331186199 0.18276075765 +8 2.6027043858 0.32655434038 +9 1.0897245405 0.37000429828 +S 2 +1 4.4236595971 0.11120987921 +2 1.2356394990 0.79987335862 +S 1 +1 0.46067470602 1.0000000 +S 1 +1 0.96617166955E-01 1.0000000 +S 1 +1 0.45915452296E-01 1.0000000 +S 1 +1 0.21140048730E-01 1.0000000 +P 3 +1 3.2605109206 0.86504749023E-02 +2 0.65003043115 0.47614123736E-01 +3 0.16941671073 0.21001138000 +P 1 +1 3.3270000 1.0000000 +P 1 +1 0.55732343767E-01 1.0000000 +P 1 +1 0.20489959241E-01 1.0000000 +D 1 +1 0.2300000 1.0000000 +D 1 +1 0.0757000 1.0000000 +F 1 +1 0.1350000 1.0000000 + +BERYLLIUM +S 8 +1 29646.7044070 0.37943320869E-04 +2 4428.7614354 0.29605352634E-03 +3 1005.4701332 0.15572477356E-02 +4 284.15339578 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1.0000000 +D 8 +1 183.73000000 0.12900000000E-03 +2 54.689700000 0.94900000000E-03 +3 16.425500000 0.10100000000E-01 +4 7.3050000000 -0.87309000000E-01 +5 4.2747700000 0.71452000000E-01 +6 2.6114200000 0.29537800000 +7 1.5667400000 0.35873100000 +8 0.96097900000 0.25612000000 +D 1 +1 0.59653500000 1.0000000 +D 1 +1 0.34202800000 1.0000000 +D 1 +1 0.15160000000 1.0000000 +D 1 +1 0.59685507179E-01 1.0000000 +F 1 +1 3.2498641894 1.0000000 +F 1 +1 1.5556400000 1.0000000 +F 1 +1 0.594000000 1.0000000 +F 1 +1 0.268400000 1.0000000 +G 1 +1 0.476300000 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 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12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-sv_p b/data/basis/def2-sv_p new file mode 100644 index 00000000..dfdd56c0 --- /dev/null +++ b/data/basis/def2-sv_p @@ -0,0 +1,4189 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-SV(P) +! Description: def2-SV(P) +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 13.0107010 0.19682158E-01 +2 1.9622572 0.13796524 +3 0.44453796 0.47831935 +S 1 +1 0.12194962 1.0000000 + +HELIUM +S 3 +1 38.354936737 0.23814288905E-01 +2 5.7689081479 0.15490906777 +3 1.2399407035 0.46998096633 +S 1 +1 0.29757815953 1.0000000 +P 1 +1 1.0000000 1.0000000 + +LITHIUM +S 5 +1 266.27785516 0.64920150325E-02 +2 40.069783447 0.47747863215E-01 +3 9.0559944389 0.20268796111 +4 2.4503009051 0.48606574817 +5 0.72209571855 0.43626977955 +S 1 +1 0.52810884721E-01 1.0000000 +S 1 +1 0.20960948798E-01 1.0000000 +P 2 +1 1.4500000 0.2586000 +2 0.3000000 1.0000000 +P 1 +1 0.0820000 1.0000000 + +BERYLLIUM +S 5 +1 515.18616125 0.55615307983E-02 +2 77.511037595 0.41190068062E-01 +3 17.552481693 0.17913378108 +4 4.8028940596 0.44736716455 +5 1.4516214316 0.42009581920 +S 1 +1 0.13281633620 1.0000000 +S 1 +1 0.45837372213E-01 1.0000000 +P 3 +1 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0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 +D 1 +1 0.46860482223 1.0000000 +D 1 +1 0.20000000000 1.0000000 +F 1 +1 2.1000000 1.0000000 +F 1 +1 0.4180600 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-svp b/data/basis/def2-svp new file mode 100644 index 00000000..010cc37e --- /dev/null +++ b/data/basis/def2-svp @@ -0,0 +1,4279 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-SVP +! Description: def2-SVP +! Role: orbital +! 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28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- 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30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-svpd b/data/basis/def2-svpd new file mode 100644 index 00000000..840d429b --- /dev/null +++ b/data/basis/def2-svpd @@ -0,0 +1,3357 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-SVPD +! Description: def2-SVPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 13.0107010 0.19682158E-01 +2 1.9622572 0.13796524 +3 0.44453796 0.47831935 +S 1 +1 0.12194962 1.0000000 +P 1 +1 0.8000000 1.0000000 +P 1 +1 0.11704099050 1.0000000 + +HELIUM +S 3 +1 38.354936737 0.23814288905E-01 +2 5.7689081479 0.15490906777 +3 1.2399407035 0.46998096633 +S 1 +1 0.29757815953 1.0000000 +P 1 +1 1.0000000 1.0000000 +P 1 +1 0.22039119441 1.0000000 + +LITHIUM +S 5 +1 266.27785516 0.64920150325E-02 +2 40.069783447 0.47747863215E-01 +3 9.0559944389 0.20268796111 +4 2.4503009051 0.48606574817 +5 0.72209571855 0.43626977955 +S 1 +1 0.52810884721E-01 1.0000000 +S 1 +1 0.20960948798E-01 1.0000000 +P 2 +1 1.4500000 0.2586000 +2 0.3000000 1.0000000 +P 1 +1 0.0820000 1.0000000 +P 1 +1 0.26347662457E-01 1.0000000 + +BERYLLIUM +S 5 +1 515.18616125 0.55615307983E-02 +2 77.511037595 0.41190068062E-01 +3 17.552481693 0.17913378108 +4 4.8028940596 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0.36854928339E-01 1.0000000 +P 4 +1 10.445945973 0.23631841405 +2 8.0293101888 -0.45017818996 +3 1.3588798023 0.44160334658 +4 0.66829182929 0.14575285544 +P 1 +1 2.4460635387 1.0000000 +P 1 +1 0.27242942777 1.0000000 +P 1 +1 0.88796031338E-01 1.0000000 +P 1 +1 0.24278917089E-01 1.0000000 +D 5 +1 18.292670150 0.72030963652E-02 +2 7.1695578539 -0.66160544754E-01 +3 2.5029225180 0.34363449378 +4 1.2115945443 0.50529101033 +5 0.54713334240 0.28301155453 +D 1 +1 0.21500000000 1.0000000 +D 1 +1 0.60680939679E-01 1.0000000 + +ASTATINE +S 6 +1 303.23376176 0.63504969788E-03 +2 20.289449240 -0.13823165350 +3 15.383783126 0.38333193283 +4 7.4702184232 -0.66837560338 +5 1.8731608346 0.91545877992 +6 0.97426847543 0.25559567998 +S 2 +1 8.9610112498 -0.23092977605E-01 +2 1.7804284294 0.31690635939 +S 1 +1 0.29269461143 1.0000000 +S 1 +1 0.11395353119 1.0000000 +S 1 +1 0.42558321816E-01 1.0000000 +P 4 +1 10.722023134 0.26194870008 +2 8.4823338656 -0.46607228264 +3 1.3474291294 0.42119853309 +4 0.62824011467 0.10643224457 +P 1 +1 2.4814896839 1.0000000 +P 1 +1 0.31036518470 1.0000000 +P 1 +1 0.10144862043 1.0000000 +P 1 +1 0.26996558228E-01 1.0000000 +D 5 +1 20.799819604 0.65227965381E-02 +2 7.1664616770 -0.67780885217E-01 +3 2.6934397048 0.33954991335 +4 1.3175112423 0.50899559178 +5 0.59997066293 0.27526771759 +D 1 +1 0.23500000000 1.0000000 +D 1 +1 0.67929272623E-01 1.0000000 + +RADON +S 5 +1 5187.7442468 0.16097034848E-03 +2 768.14491207 0.10508214789E-02 +3 159.35182065 0.27375438093E-02 +4 21.863432724 -0.55045904905 +5 18.388689978 0.78321373922 +S 2 +1 24.816226448 -0.82636797204E-01 +2 7.2923301677 1.0926256000 +S 1 +1 2.0850437166 1.0000000 +S 1 +1 1.0915245945 1.0000000 +S 1 +1 0.34915708428 1.0000000 +S 1 +1 0.13648422952 1.0000000 +S 1 +1 0.46837581728E-01 1.0000000 +P 4 +1 9.0845000304 -0.23093917426 +2 6.2631489717 0.39747614192 +3 2.2545193734 0.83026693838 +4 1.1180666918 0.51467013112 +P 3 +1 194.68918723 0.26265814046E-03 +2 11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 +P 1 +1 0.47444492594 1.0000000 +P 1 +1 0.20172354616 1.0000000 +P 1 +1 0.79503144392E-01 1.0000000 +P 1 +1 0.22264519316E-01 1.0000000 +D 6 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 +D 1 +1 0.46860482223 1.0000000 +D 1 +1 0.20000000000 1.0000000 +D 1 +1 0.68815941916E-01 1.0000000 +F 1 +1 2.1000000 1.0000000 +F 1 +1 0.4180600 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvp b/data/basis/def2-tzvp new file mode 100644 index 00000000..0222f606 --- /dev/null +++ b/data/basis/def2-tzvp @@ -0,0 +1,5030 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVP +! Description: def2-TZVP +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 34.0613410 0.60251978E-02 +2 5.1235746 0.45021094E-01 +3 1.1646626 0.20189726 +S 1 +1 0.32723041 1.0000000 +S 1 +1 0.10307241 1.0000000 +P 1 +1 0.8000000 1.0000000 + +HELIUM +S 3 +1 98.078321616 0.75803064967E-02 +2 14.764404247 0.54848620937E-01 +3 3.3185831473 0.22074382186 +S 1 +1 0.87413869551 1.0000000 +S 1 +1 0.24459897208 1.0000000 +P 1 +1 1.0000000 1.0000000 + +LITHIUM +S 6 +1 6269.2628010 0.20540968826E-03 +2 940.31612431 0.15916554089E-02 +3 214.22107528 0.82869829707E-02 +4 60.759840184 0.33856374249E-01 +5 19.915152032 0.11103225876 +6 7.3171509797 0.27449383329 +S 2 +1 2.9724674216 0.23792456411 +2 1.2639852314 0.30765411924 +S 1 +1 0.51427489953 1.0000000 +S 1 +1 0.77030885901E-01 1.0000000 +S 1 +1 0.28938896433E-01 1.0000000 +P 1 +1 3.3270000 1.0000000 +P 1 +1 0.4000000 1.0000000 +P 1 +1 0.0600000 1.0000000 + +BERYLLIUM +S 6 +1 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1.0000000 +F 1 +1 0.4180600 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 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22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvpd b/data/basis/def2-tzvpd new file mode 100644 index 00000000..399caf04 --- /dev/null +++ b/data/basis/def2-tzvpd @@ -0,0 +1,3982 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPD +! Description: def2-TZVPD +! Role: orbital +! 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11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 +P 1 +1 0.47444492594 1.0000000 +P 1 +1 0.20172354616 1.0000000 +P 1 +1 0.79503144392E-01 1.0000000 +P 1 +1 0.22264519316E-01 1.0000000 +D 6 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 +D 1 +1 0.46860482223 1.0000000 +D 1 +1 0.20000000000 1.0000000 +D 1 +1 0.68815941916E-01 1.0000000 +F 1 +1 2.1000000 1.0000000 +F 1 +1 0.4180600 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvpp b/data/basis/def2-tzvpp new file mode 100644 index 00000000..253c5467 --- /dev/null +++ b/data/basis/def2-tzvpp @@ -0,0 +1,5232 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPP +! Description: def2-TZVPP +! Role: orbital +! 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GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 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5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvppd b/data/basis/def2-tzvppd new file mode 100644 index 00000000..52264e3a --- /dev/null +++ b/data/basis/def2-tzvppd @@ -0,0 +1,4142 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPPD +! Description: def2-TZVPPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 34.0613410 0.60251978E-02 +2 5.1235746 0.45021094E-01 +3 1.1646626 0.20189726 +S 1 +1 0.32723041 1.0000000 +S 1 +1 0.10307241 1.0000000 +P 1 +1 1.40700000 1.0000000 +P 1 +1 0.38800000 1.0000000 +P 1 +1 0.95774129632E-01 1.0000000 +D 1 +1 1.05700000 1.0000000 + +HELIUM +S 3 +1 98.078321616 0.75803064967E-02 +2 14.764404247 0.54848620937E-01 +3 3.3185831473 0.22074382186 +S 1 +1 0.87413869551 1.0000000 +S 1 +1 0.24459897208 1.0000000 +P 1 +1 3.04400000 1.0000000 +P 1 +1 0.75800000 1.0000000 +P 1 +1 0.19404104917 1.0000000 +D 1 +1 1.96500000 1.0000000 + +LITHIUM +S 6 +1 6269.2628010 0.20540968826E-03 +2 940.31612431 0.15916554089E-02 +3 214.22107528 0.82869829707E-02 +4 60.759840184 0.33856374249E-01 +5 19.915152032 0.11103225876 +6 7.3171509797 0.27449383329 +S 2 +1 2.9724674216 0.23792456411 +2 1.2639852314 0.30765411924 +S 1 +1 0.51427489953 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0.15554706086 1.0000000 +P 1 +1 0.61173720818E-01 1.0000000 +P 1 +1 0.19437729576E-01 1.0000000 +D 6 +1 67.943077046 0.48919125336E-03 +2 14.914219894 0.10157120776E-01 +3 7.2973948305 -0.69943263066E-01 +4 2.6826784400 0.26244730680 +5 1.4374143009 0.42702361494 +6 0.73903797417 0.32502435477 +D 1 +1 0.35838153281 1.0000000 +D 1 +1 0.15000000000 1.0000000 +D 1 +1 0.51710661379E-01 1.0000000 +F 1 +1 1.4000000 1.0000000 +F 1 +1 0.3327500 1.0000000 + +ASTATINE +S 5 +1 3635.9809356 0.12571463494E-03 +2 537.64129823 0.75950883820E-03 +3 91.600030756 0.25790982348E-02 +4 20.200005804 -0.54772187699 +5 16.893873824 0.78417507786 +S 2 +1 18.177216938 -0.13023627002 +2 7.2317852082 0.96473566747 +S 1 +1 1.9496199739 1.0000000 +S 1 +1 0.99226695236 1.0000000 +S 1 +1 0.31957178881 1.0000000 +S 1 +1 0.12342539809 1.0000000 +S 1 +1 0.40936378211E-01 1.0000000 +P 4 +1 8.9484156471 -0.15012953475 +2 5.9694592464 0.27048141788 +3 2.1099088209 0.63671217722 +4 1.0236370373 0.38057472615 +P 3 +1 216.81518928 0.16975297090E-03 +2 10.592298115 0.22683755793 +3 7.4596585430 -0.47336848377 +P 1 +1 0.42186356565 1.0000000 +P 1 +1 0.17757132268 1.0000000 +P 1 +1 0.69670886939E-01 1.0000000 +P 1 +1 0.20397906578E-01 1.0000000 +D 6 +1 70.619633393 0.59974022914E-03 +2 16.212096478 0.93445952839E-02 +3 7.3607401479 -0.70748413897E-01 +4 2.9309052592 0.24037366077 +5 1.6085414823 0.41841372624 +6 0.84194162715 0.32832651044 +D 1 +1 0.41335677957 1.0000000 +D 1 +1 0.17400000000 1.0000000 +D 1 +1 0.59789898654E-01 1.0000000 +F 1 +1 1.8000000 1.0000000 +F 1 +1 0.3740800 1.0000000 + +RADON +S 5 +1 5187.7442468 0.16097034848E-03 +2 768.14491207 0.10508214789E-02 +3 159.35182065 0.27375438093E-02 +4 21.863432724 -0.55045904905 +5 18.388689978 0.78321373922 +S 2 +1 24.816226448 -0.82636797204E-01 +2 7.2923301677 1.0926256000 +S 1 +1 2.0850437166 1.0000000 +S 1 +1 1.0915245945 1.0000000 +S 1 +1 0.34915708428 1.0000000 +S 1 +1 0.13648422952 1.0000000 +S 1 +1 0.46837581728E-01 1.0000000 +P 4 +1 9.0845000304 -0.23093917426 +2 6.2631489717 0.39747614192 +3 2.2545193734 0.83026693838 +4 1.1180666918 0.51467013112 +P 3 +1 194.68918723 0.26265814046E-03 +2 11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 +P 1 +1 0.47444492594 1.0000000 +P 1 +1 0.20172354616 1.0000000 +P 1 +1 0.79503144392E-01 1.0000000 +P 1 +1 0.22264519316E-01 1.0000000 +D 6 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 +D 1 +1 0.46860482223 1.0000000 +D 1 +1 0.20000000000 1.0000000 +D 1 +1 0.68815941916E-01 1.0000000 +F 1 +1 2.1000000 1.0000000 +F 1 +1 0.4180600 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/install.py b/data/basis/install.py index 07c03a7e..6fa3eeb6 100755 --- a/data/basis/install.py +++ b/data/basis/install.py @@ -1,6 +1,8 @@ #!/usr/bin/env python3 -conversion = [ +"""Installs the default basis set files from the BSE command-line tool.""" + +conversion = { "3-21g" : "3-21G", "4-31g" : "4-31G", "6-311g" : "6-311G", @@ -38,7 +40,6 @@ conversion = [ "aug-cc-pwcvqz" : "aug-cc-pwCVQZ", "aug-cc-pwcvtz" : "aug-cc-pwCVTZ", "cc-pcv5z" : "cc-pCV5Z", -"cc-pcv6z" : "cc-pCV6Z", "cc-pcvdz" : "cc-pCVDZ", "cc-pcvqz" : "cc-pCVQZ", "cc-pcvtz" : "cc-pCVTZ", @@ -90,15 +91,17 @@ conversion = [ "pvdz_ahlrichs" : "Ahlrichs pVDZ", "sto-2g" : "STO-2G", "sto-3g" : "STO-3G", +"sto-4g" : "STO-4G", +"sto-5g" : "STO-5G", "sto-6g" : "STO-6G", "sto-3g_star" : "STO-3G*", -"sto-6g_star" : "STO-6G*", -] +} import basis_set_exchange as bse for filename in conversion.keys(): - data = bse.get_basis(conversion[filename], fmt='gamess_us') + print(filename) + data = bse.get_basis(conversion[filename], fmt='gamess_us',uncontract_general=True,uncontract_spdf=True) with open(filename,'w') as f: f.write(data) diff --git a/data/basis/jul-cc-pv_d+d_z b/data/basis/jul-cc-pv_d+d_z new file mode 100644 index 00000000..8669c616 --- /dev/null +++ b/data/basis/jul-cc-pv_d+d_z @@ -0,0 +1,862 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jul-cc-pV(D+d)Z +! Description: jul-cc-pV(D+d)Z basis of Papajak/Truhlar +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 13.0100000 0.0196850 +2 1.9620000 0.1379770 +3 0.4446000 0.4781480 +S 1 +1 0.1220000 1.0000000 +P 1 +1 0.7270000 1.0000000 + +HELIUM +S 3 +1 38.3600000 0.0238090 +2 5.7700000 0.1548910 +3 1.2400000 0.4699870 +S 1 +1 0.2976000 1.0000000 +P 1 +1 1.2750000 1.0000000 + +LITHIUM +S 8 +1 1469.0000000 0.0007660 +2 220.5000000 0.0058920 +3 50.2600000 0.0296710 +4 14.2400000 0.1091800 +5 4.5810000 0.2827890 +6 1.5800000 0.4531230 +7 0.5640000 0.2747740 +8 0.0734500 0.0097510 +S 8 +1 1469.0000000 -0.0001200 +2 220.5000000 -0.0009230 +3 50.2600000 -0.0046890 +4 14.2400000 -0.0176820 +5 4.5810000 -0.0489020 +6 1.5800000 -0.0960090 +7 0.5640000 -0.1363800 +8 0.0734500 0.5751020 +S 1 +1 0.0280500 1.0000000 +S 1 +1 0.0086400 1.0000000 +P 3 +1 1.5340000 0.0227840 +2 0.2749000 0.1391070 +3 0.0736200 0.5003750 +P 1 +1 0.0240300 1.0000000 +P 1 +1 0.0057900 1.0000000 +D 1 +1 0.1239000 1.0000000 +D 1 +1 0.0725000 1.0000000 + +BERYLLIUM +S 8 +1 2940.0000000 0.0006800 +2 441.2000000 0.0052360 +3 100.5000000 0.0266060 +4 28.4300000 0.0999930 +5 9.1690000 0.2697020 +6 3.1960000 0.4514690 +7 1.1590000 0.2950740 +8 0.1811000 0.0125870 +S 8 +1 2940.0000000 -0.0001230 +2 441.2000000 -0.0009660 +3 100.5000000 -0.0048310 +4 28.4300000 -0.0193140 +5 9.1690000 -0.0532800 +6 3.1960000 -0.1207230 +7 1.1590000 -0.1334350 +8 0.1811000 0.5307670 +S 1 +1 0.0589000 1.0000000 +S 1 +1 0.0187700 1.0000000 +P 3 +1 3.6190000 0.0291110 +2 0.7110000 0.1693650 +3 0.1951000 0.5134580 +P 1 +1 0.0601800 1.0000000 +P 1 +1 0.0085000 1.0000000 +D 1 +1 0.2380000 1.0000000 +D 1 +1 0.0740000 1.0000000 + +BORON +S 8 +1 4570.0000000 0.0006960 +2 685.9000000 0.0053530 +3 156.5000000 0.0271340 +4 44.4700000 0.1013800 +5 14.4800000 0.2720550 +6 5.1310000 0.4484030 +7 1.8980000 0.2901230 +8 0.3329000 0.0143220 +S 8 +1 4570.0000000 -0.0001390 +2 685.9000000 -0.0010970 +3 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0.2380000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/jul-cc-pv_q+d_z b/data/basis/jul-cc-pv_q+d_z new file mode 100644 index 00000000..27a6e36e --- /dev/null +++ b/data/basis/jul-cc-pv_q+d_z @@ -0,0 +1,1336 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jul-cc-pV(Q+d)Z +! Description: jul-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jul-cc-pV(T+d)Z +! Description: jul-cc-pV(T+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jun-cc-pV(D+d)Z +! Description: jun-cc-pV(D+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jun-cc-pV(Q+d)Z +! Description: jun-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jun-cc-pV(T+d)Z +! Description: jun-cc-pV(T+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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/dev/null +++ b/data/basis/lanl08 @@ -0,0 +1,2773 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08 +! Description: LANL08(uncontracted) +! Role: orbital +! 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1.0000000 + +MERCURY +S 1 +1 0.5275000 1.0000000 +S 1 +1 0.2334000 1.0000000 +S 1 +1 0.0686100 1.0000000 +P 1 +1 0.6503000 1.0000000 +P 1 +1 0.1368000 1.0000000 +P 1 +1 0.0425600 1.0000000 +D 1 +1 1.4840000 1.0000000 +D 1 +1 0.5605000 1.0000000 +D 1 +1 0.1923000 1.0000000 + +THALLIUM +S 1 +1 0.5355000 1.0000000 +S 1 +1 0.3082000 1.0000000 +S 1 +1 0.0818300 1.0000000 +P 1 +1 0.7977000 1.0000000 +P 1 +1 0.1498000 1.0000000 +P 1 +1 0.0443500 1.0000000 +D 1 +1 8.6550000 1.0000000 +D 1 +1 1.4150000 1.0000000 +D 1 +1 0.4442000 1.0000000 + +LEAD +S 1 +1 0.5135000 1.0000000 +S 1 +1 0.3756000 1.0000000 +S 1 +1 0.0944000 1.0000000 +P 1 +1 0.8748000 1.0000000 +P 1 +1 0.1843000 1.0000000 +P 1 +1 0.0598000 1.0000000 + +BISMUTH +S 1 +1 0.5744000 1.0000000 +S 1 +1 0.3851000 1.0000000 +S 1 +1 0.1050000 1.0000000 +P 1 +1 0.9105000 1.0000000 +P 1 +1 0.2194000 1.0000000 +P 1 +1 0.0745000 1.0000000 +$END + +$ECP +NA-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 175.5502590 + -47.4902024 2 35.0516791 + -17.2283007 2 7.9060270 + -6.0637782 2 2.3365719 + -0.7299393 2 0.7799867 +5 ----- s-d potential ----- + 3.0000000 0 243.3605846 + 36.2847626 1 41.5764759 + 72.9304880 2 13.2649167 + 23.8401151 2 3.6797165 + 6.0123861 2 0.9764209 +6 ----- p-d potential ----- + 5.0000000 0 1257.2650682 + 117.4495683 1 189.6248810 + 423.3986704 2 54.5247759 + 109.3247297 2 13.7449955 + 31.3701656 2 3.6813579 + 7.1241813 2 0.9461106 +MG-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 237.5484804 + -55.8993968 2 47.7520367 + -20.1391957 2 10.7837852 + -7.0679107 2 3.1992124 + -0.8133109 2 1.0636953 +5 ----- s-d potential ----- + 3.0000000 0 348.3008631 + 44.0075660 1 59.4680133 + 107.3861344 2 19.0767582 + 35.8289088 2 5.2965613 + 10.1143435 2 1.3867373 +6 ----- p-d potential ----- + 5.0000000 0 1256.8739085 + 117.1053672 1 189.8608839 + 420.5972073 2 54.6949631 + 107.6122959 2 13.8990137 + 29.1002576 2 3.9597181 + 7.0875570 2 1.2552787 +AL-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 304.7291926 + -63.8079837 2 61.5299768 + -22.8972174 2 13.9259006 + -8.0063232 2 4.1463626 + -0.8829345 2 1.3715443 +5 ----- s-d potential ----- + 3.0000000 0 467.8437756 + 50.9705682 1 79.3992216 + 143.8716460 2 25.4035967 + 48.0055753 2 6.9954696 + 14.0114180 2 1.7860129 +6 ----- p-d potential ----- + 5.0000000 0 776.2717190 + 93.0595424 1 118.4992254 + 266.7686329 2 34.4107276 + 70.0725805 2 8.7859563 + 17.2290839 2 2.3406228 + 0.7105331 2 0.7398386 +SI-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 505.3137693 + -84.9236087 2 103.2221026 + -30.3299410 2 23.4569248 + -12.1049046 2 6.7505693 + -1.8945408 2 2.1603140 +5 ----- s-d potential ----- + 3.0000000 0 689.4910719 + 60.5206833 1 114.1728510 + 201.3086137 2 35.7424336 + 65.9399745 2 9.4529586 + 19.0300789 2 2.2543590 +6 ----- p-d potential ----- + 5.0000000 0 88.9379355 + 6.6413817 1 76.7773538 + 247.5972416 2 56.1480987 + 129.3715380 2 21.1874014 + 47.4617107 2 6.8277276 + 11.7376574 2 2.1001192 +P-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 462.1211423 + -79.4864658 2 93.6863701 + -28.3668251 2 21.2349094 + -9.8577589 2 6.3388415 + -1.0163783 2 2.0620684 +5 ----- s-d potential ----- + 3.0000000 0 78.0831823 + 12.9104154 1 58.9576810 + 150.0250298 2 36.0571255 + 71.7083146 2 11.2464453 + 23.0397012 2 2.6757561 +6 ----- p-d potential ----- + 5.0000000 0 75.1617880 + 6.3446507 1 57.4544041 + 198.5585104 2 47.9481748 + 111.1470820 2 18.4588360 + 40.3944144 2 5.9414190 + 6.4483233 2 1.8487507 +S-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 532.6685222 + -85.3593846 2 108.1342248 + -30.4513290 2 24.5697664 + -10.3745886 2 7.3702438 + -0.9899295 2 2.3712569 +5 ----- s-d potential ----- + 3.0000000 0 106.3176781 + 10.6284036 1 100.8245833 + 223.6360469 2 53.5858472 + 93.6460845 2 15.3706332 + 28.7609065 2 3.1778402 +6 ----- p-d potential ----- + 5.0000000 0 101.9709185 + 6.0969842 1 93.2808973 + 285.4425500 2 65.1431772 + 147.1448413 2 24.6347440 + 53.6569778 2 7.8120535 + 8.9249559 2 2.3112730 +CL-ECP GEN 10 2 +5 ----- d-ul potential ----- + -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 +5 ----- s-d potential ----- + 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 +6 ----- p-d potential ----- + 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 +AR-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 711.5242175 + -99.0606669 2 144.6708689 + -35.2711767 2 32.9246992 + -11.8151947 2 9.9103877 + -1.0453382 2 3.1328926 +5 ----- s-d potential ----- + 3.0000000 0 152.8553033 + 11.2465621 1 82.1424792 + 250.7412812 2 83.7154800 + 139.1606543 2 23.8557161 + 41.2897981 2 4.3128823 +6 ----- p-d potential ----- + 5.0000000 0 212.5573747 + 5.2787358 1 266.4884712 + 631.7135166 2 139.9222477 + 305.1649809 2 50.1097659 + 106.4807615 2 14.5537276 + 17.0215765 2 3.4828623 +K-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 1067.1081575 + -124.3469306 2 218.4185142 + -43.9937468 2 50.0433502 + -16.5946158 2 14.9374500 + -1.8728686 2 5.0996937 +3 ----- s-d potential ----- + 3.0000000 0 16.5503988 + 10.4828609 1 19.1641591 + 45.4561569 2 4.8910684 +5 ----- p-d potential ----- + 5.0000000 0 95.3645855 + 5.5748307 1 119.1209062 + 309.6493189 2 57.0795815 + 125.5951809 2 17.4450910 + 23.1977649 2 4.4636131 +CA-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 1270.4543808 + -136.3684190 2 260.2495057 + -48.3403600 2 59.7068501 + -18.5141902 2 17.6818150 + -2.2114740 2 5.9668207 +3 ----- s-d potential ----- + 3.0000000 0 18.6029912 + 11.7228027 1 21.4138971 + 54.2117561 2 5.6851879 +5 ----- p-d potential ----- + 5.0000000 0 134.7687233 + 5.1639340 1 181.8458004 + 442.8686022 2 80.9240132 + 175.0255989 2 23.3806993 + 28.8217434 2 5.1868564 +SC-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 237.3166528 + -48.9695553 2 42.6489004 + -8.7066044 2 10.6211229 +5 ----- s-d potential ----- + 3.0000000 0 69.2552324 + 17.0584559 1 58.8953416 + 167.9595412 2 27.2637459 + 179.8382113 2 5.4737304 + -121.1523144 2 5.1523607 +6 ----- p-d potential ----- + 5.0000000 0 77.2512970 + 6.1088195 1 44.4527155 + 192.9384914 2 53.6854752 + 127.2274755 2 18.9421170 + 68.0945974 2 4.7970573 + -41.6469108 2 4.4142925 +TI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 265.3263909 + -51.8427816 2 47.7687815 + -9.1429145 2 11.8903334 +5 ----- s-d potential ----- + 3.0000000 0 81.4730696 + 19.4825579 1 72.6496724 + 207.3349279 2 31.8128213 + 235.6744501 2 6.1664468 + -166.8784387 2 5.8268347 +5 ----- p-d potential ----- + 5.0000000 0 50.2966943 + 5.5348822 1 63.5089754 + 177.8419384 2 26.0996084 + 107.4207153 2 5.6022573 + -71.9065902 2 5.2171069 +V-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 296.4487582 + -54.8909808 2 53.5015052 + -9.7010586 2 13.3204510 +5 ----- s-d potential ----- + 3.0000000 0 93.2193654 + 22.5345689 1 71.1029567 + 216.5634009 2 33.8766993 + 252.6822538 2 6.8691200 + -176.2671654 2 6.4804722 +5 ----- p-d potential ----- + 5.0000000 0 52.0953977 + 5.7003555 1 65.6778411 + 182.9054274 2 27.4703764 + 117.2756226 2 6.2352020 + -78.5829134 2 5.8139909 +CR-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 329.2720539 + -57.9409398 2 59.5487597 + -10.2623285 2 14.8265966 +5 ----- s-d potential ----- + 3.0000000 0 100.0260653 + 25.2534599 1 67.8468124 + 210.6472366 2 34.6771006 + 235.2819587 2 7.6757005 + -152.5343461 2 7.2077427 +5 ----- p-d potential ----- + 5.0000000 0 47.9723321 + 5.6390266 1 59.6224873 + 164.8362198 2 26.0432600 + 106.0168018 2 6.5582692 + -69.8585468 2 6.1268236 +MN-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 357.3914469 + -60.2990287 2 64.6477389 + -10.4217834 2 16.0960833 +5 ----- s-d potential ----- + 3.0000000 0 107.4127215 + 16.2591819 1 111.4958973 + 276.9373928 2 46.5568346 + 241.3174342 2 8.3688135 + -146.4635329 2 7.7237489 +5 ----- p-d potential ----- + 5.0000000 0 80.0415103 + 5.7589756 1 105.6043646 + 285.2918654 2 40.8300466 + 143.4222647 2 8.0098457 + -88.7031851 2 7.3390928 +FE-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 392.6149787 + -63.2667518 2 71.1756979 + -10.9613338 2 17.7320281 +5 ----- s-d potential ----- + 3.0000000 0 126.0571895 + 18.1729137 1 138.1264251 + 339.1231164 2 54.2098858 + 317.1068012 2 9.2837966 + -207.3421649 2 8.6289082 +5 ----- p-d potential ----- + 5.0000000 0 83.1759490 + 5.9535930 1 106.0559938 + 294.2665527 2 42.8284937 + 154.4244635 2 8.7701805 + -95.3164249 2 8.0397818 +CO-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 434.1076104 + -66.7240276 2 78.8402758 + -11.7192243 2 19.6037749 +4 ----- s-d potential ----- + 3.0000000 0 151.2307582 + 20.1553110 1 169.6790026 + 413.3762244 2 64.9909423 + 133.8727705 2 12.5076287 +4 ----- p-d potential ----- + 5.0000000 0 92.7319924 + 6.1892353 1 121.1910183 + 326.3215919 2 48.6265909 + 73.8788970 2 11.9966971 +NI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 469.9324331 + -69.4084805 2 85.4236411 + -12.0951020 2 21.2674984 +4 ----- s-d potential ----- + 3.0000000 0 162.1686097 + 22.0253618 1 176.5333232 + 443.0181088 2 68.9562010 + 145.5696411 2 13.5792838 +4 ----- p-d potential ----- + 5.0000000 0 69.0181506 + 4.9882824 1 275.5955596 + 256.6945853 2 47.1315453 + 78.4754450 2 12.9874075 +CU-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 511.9951763 + -72.5548282 2 93.2801074 + -12.7450231 2 23.2206669 +4 ----- s-d potential ----- + 3.0000000 0 173.1180854 + 23.8351825 1 185.2419886 + 473.8930488 2 73.1517847 + 157.6345823 2 14.6884157 +4 ----- p-d potential ----- + 5.0000000 0 100.7191369 + 6.4990936 1 130.8345665 + 351.4605395 2 53.8683720 + 85.5016036 2 14.0989469 +ZN-ECP GEN 18 3 +5 ----- f-ul potential ----- + -18.0000000 1 386.7379660 + -124.3527403 2 72.8587359 + -30.6601822 2 15.9066170 + -10.6358989 2 4.3502340 + -0.7683623 2 1.2842199 +5 ----- s-f potential ----- + 3.0000000 0 19.0867858 + 22.5234225 1 5.0231080 + 48.4465942 2 1.2701744 + -44.5560119 2 1.0671287 + 12.9983958 2 0.9264190 +5 ----- p-f potential ----- + 5.0000000 0 43.4927750 + 20.7435589 1 20.8692669 + 90.3027158 2 21.7118378 + 74.6610316 2 6.3616915 + 9.8894424 2 1.2291195 +3 ----- d-f potential ----- + -4.8490359 2 13.5851800 + 3.6913379 2 9.8373050 + -0.5037319 2 0.8373113 +GA-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 260.9051184 + -161.6248634 2 50.4244564 + -49.2659751 2 10.7195520 + -16.9305942 2 3.1563995 + -1.5149893 2 0.9502385 +5 ----- s-f potential ----- + 3.0000000 0 339.0575995 + 93.8597449 1 95.9625227 + 308.6495485 2 30.0989360 + 94.7290607 2 7.8907039 + 27.0931066 2 2.1154234 +5 ----- p-f potential ----- + 5.0000000 0 30.1202708 + 22.8495315 1 14.6143825 + 43.3974907 2 12.4639433 + 48.6203923 2 5.1039219 + 14.7365483 2 1.6566033 +5 ----- d-f potential ----- + 3.0000000 0 32.2704306 + 24.2994834 1 10.9444004 + 35.4415813 2 4.5111791 + 9.1055575 2 1.5561710 + 0.9601121 2 0.5550926 +GE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 318.2167583 + -180.9891676 2 61.5370967 + -55.0043909 2 13.2986899 + -19.7906526 2 3.8985215 + -1.8533572 2 1.2137666 +5 ----- s-f potential ----- + 3.0000000 0 205.1886932 + 65.2262558 1 68.9790278 + 225.2354522 2 27.9194879 + 94.0125472 2 8.5481650 + 29.9415005 2 2.3173734 +5 ----- p-f potential ----- + 5.0000000 0 33.2488002 + 23.4778157 1 15.7777247 + 45.0980414 2 14.9260722 + 56.3326957 2 5.8416394 + 16.6058640 2 1.8349575 +5 ----- d-f potential ----- + 3.0000000 0 42.0206343 + 23.7371518 1 19.2096363 + 56.4792249 2 9.4133917 + 25.8901835 2 3.3282907 + 3.0229836 2 0.8522331 +AS-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 375.4748803 + -198.3687357 2 72.6554769 + -60.4563798 2 15.9162677 + -22.3188274 2 4.6420251 + -2.1638290 2 1.4789182 +5 ----- s-f potential ----- + 3.0000000 0 105.8853870 + 31.8486777 1 62.5951846 + 200.9958215 2 34.5017431 + 102.6387604 2 10.3758594 + 34.1845359 2 2.5379347 +5 ----- p-f potential ----- + 5.0000000 0 37.6471440 + 24.2505747 1 17.2034665 + 48.9174963 2 18.9075709 + 66.5332259 2 6.8153452 + 19.6577666 2 2.0611853 +5 ----- d-f potential ----- + 3.0000000 0 52.0731335 + 23.3460712 1 28.0037824 + 80.7854919 2 14.7051208 + 40.2681347 2 4.7973194 + 4.8332790 2 1.1062763 +SE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 433.1931336 + -214.3841762 2 83.8952157 + -65.6918782 2 18.5839139 + -24.6153932 2 5.3955286 + -2.4481497 2 1.7474326 +5 ----- s-f potential ----- + 3.0000000 0 202.8986193 + 62.0295390 1 78.3820487 + 258.8555984 2 35.0753037 + 118.7800153 2 10.8769543 + 38.2355279 2 2.8005941 +5 ----- p-f potential ----- + 5.0000000 0 44.3011875 + 24.7973458 1 20.3874206 + 63.7575640 2 23.1889948 + 79.0512831 2 7.9777664 + 22.9520183 2 2.2988146 +5 ----- d-f potential ----- + 3.0000000 0 73.3628263 + 22.4705907 1 48.3835618 + 140.5492887 2 25.6297211 + 63.5781835 2 7.1705822 + 7.0753614 2 1.3639538 +BR-ECP GEN 28 3 +4 ----- f-ul potential ----- + -28.0000000 1 213.6143969 + -134.9268852 2 41.0585380 + -41.9271913 2 8.7086530 + -5.9336420 2 2.6074661 +4 ----- s-f potential ----- + 3.0000000 0 54.1980682 + 27.3430642 1 32.9053558 + 118.8028847 2 13.6744890 + 43.4354876 2 3.0341152 +5 ----- p-f potential ----- + 5.0000000 0 54.2563340 + 25.0504252 1 26.0095593 + 92.6157463 2 28.2012995 + 95.8249016 2 9.4341061 + 26.2684983 2 2.5321764 +5 ----- d-f potential ----- + 3.0000000 0 87.6328721 + 22.5533557 1 61.7373377 + 178.1241988 2 32.4385104 + 76.9924162 2 8.7537199 + 9.4818270 2 1.6633189 +KR-ECP GEN 28 3 +4 ----- f-ul potential ----- + -28.0000000 1 237.5470853 + -143.4259955 2 45.7406754 + -44.3723838 2 9.7073237 + -6.2911252 2 2.9320738 +4 ----- s-f potential ----- + 3.0000000 0 70.7606918 + 37.1893647 1 33.6809745 + 132.2973958 2 13.8075281 + 47.9346985 2 3.3188254 +5 ----- p-f potential ----- + 5.0000000 0 57.7676804 + 26.1564008 1 27.6779453 + 96.3176501 2 30.4757449 + 103.6632794 2 10.3642639 + 31.0779315 2 2.8470827 +5 ----- d-f potential ----- + 3.0000000 0 85.3902277 + 24.4356537 1 36.0781993 + 85.7229402 2 38.0387668 + 91.6970578 2 10.6069882 + 11.8300709 2 1.9390148 +RB-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0364362 0 879.5983664 + -20.8033052 1 142.0188695 + -115.4661910 2 40.9346882 + -42.5061293 2 9.9084802 + -5.5247889 2 3.1556041 +4 ----- s-f potential ----- + 2.9747910 0 70.9807215 + 36.1170435 1 38.6949807 + 152.2741068 2 15.9082035 + 53.7151906 2 3.7152659 +5 ----- p-f potential ----- + 4.9551026 0 93.3058684 + 24.2726236 1 47.1221370 + 215.2341411 2 48.8050640 + 151.6687666 2 14.3784949 + 33.8750280 2 3.0547807 +4 ----- d-f potential ----- + 3.0465224 0 33.0477430 + 29.4243624 1 9.9601880 + 33.4431808 2 3.7403577 + 11.1029460 2 0.8124208 +SR-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0384323 0 782.3804631 + -20.6174271 1 124.6542338 + -101.1737744 2 36.9874966 + -38.7743603 2 9.8828819 + -4.6479243 2 3.2829588 +4 ----- s-f potential ----- + 2.9989022 0 59.3240631 + 25.6552669 1 55.2038472 + 183.1818533 2 20.4692092 + 58.4384739 2 3.9588141 +5 ----- p-f potential ----- + 4.9551189 0 92.1201991 + 25.4472367 1 46.8132559 + 203.8002780 2 48.6566432 + 155.0518740 2 14.9503238 + 39.3605192 2 3.4268785 +5 ----- d-f potential ----- + 3.0056451 0 65.8291301 + 26.7064119 1 32.7282621 + 74.5756901 2 21.1146030 + 63.1742121 2 9.1071292 + 20.2961162 2 2.8110754 +Y-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0404817 0 578.4310349 + -20.6194344 1 152.7792004 + -116.7522279 2 44.9301524 + -43.7975806 2 11.4587918 + -5.4247609 2 3.7523267 +4 ----- s-f potential ----- + 2.9801339 0 59.4715114 + 34.7834676 1 17.2173553 + 28.8453246 2 18.4797093 + 64.7642088 2 4.3276192 +4 ----- p-f potential ----- + 4.9885783 0 45.7271005 + 19.6506564 1 49.4595886 + 194.0943181 2 18.9952373 + 43.1349769 2 3.6603193 +5 ----- d-f potential ----- + 3.0066647 0 62.8268435 + 25.9879250 1 31.8897904 + 85.7172897 2 18.3646572 + 48.7792568 2 7.3062400 + 11.4535104 2 2.4051635 +ZR-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0425843 0 645.9321873 + -20.2222409 1 134.7547401 + -101.8695172 2 42.3074619 + -41.6195784 2 12.0003227 + -4.6986160 2 4.1260454 +3 ----- s-f potential ----- + 2.7910559 0 117.6251862 + 41.9489459 1 22.9646089 + 67.7271866 2 4.5225298 +4 ----- p-f potential ----- + 4.9911144 0 47.1953145 + 20.7193172 1 48.0356033 + 195.5867758 2 19.4541456 + 48.2877176 2 4.0512875 +5 ----- d-f potential ----- + 3.0049226 0 79.9073983 + 25.9377989 1 45.8263798 + 125.1244934 2 26.9903522 + 70.7634022 2 9.6835718 + 15.0492822 2 2.7995666 +NB-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0447401 0 342.9638405 + -20.0535100 1 139.9308014 + -103.7244021 2 43.3523405 + -41.0459165 2 12.4448533 + -4.2046219 2 4.3204837 +3 ----- s-f potential ----- + 2.7964669 0 112.8630617 + 42.8845786 1 22.9678676 + 75.1876966 2 4.9340673 +4 ----- p-f potential ----- + 4.9461846 0 63.6801963 + 24.8316376 1 23.0912429 + 137.9183292 2 24.4283647 + 50.9778471 2 4.2310090 +5 ----- d-f potential ----- + 3.0064059 0 99.3359636 + 25.5347458 1 64.0586472 + 178.9597452 2 37.0891011 + 92.9577490 2 12.0708574 + 18.4744256 2 3.1575323 +MO-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0469492 0 537.9667807 + -20.2080084 1 147.8982938 + -106.2116302 2 45.7358898 + -41.8107368 2 13.2911467 + -4.2054103 2 4.7059961 +3 ----- s-f potential ----- + 2.8063717 0 110.2991760 + 44.5162012 1 23.2014645 + 82.7785227 2 5.3530131 +4 ----- p-f potential ----- + 4.9420876 0 63.2901397 + 25.8604976 1 23.3315302 + 132.4708742 2 24.6759423 + 57.3149794 2 4.6493040 +5 ----- d-f potential ----- + 3.0054591 0 104.4839977 + 26.3637851 1 66.2307245 + 183.3849199 2 39.1283176 + 98.4453068 2 13.1164437 + 22.4901377 2 3.6280263 +TC-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0492115 0 501.1199409 + -20.1467308 1 150.2468844 + -105.5792880 2 46.7097914 + -41.5901197 2 13.9339014 + -3.9415111 2 4.9854069 +3 ----- s-f potential ----- + 2.8222374 0 108.1775995 + 46.7330708 1 23.6594351 + 90.5318657 2 5.7814977 +4 ----- p-f potential ----- + 4.9390782 0 63.3062014 + 26.9229631 1 23.6935532 + 128.5079796 2 25.0525854 + 63.7490250 2 5.0717084 +5 ----- d-f potential ----- + 2.9921902 0 102.7721397 + 28.1821379 1 45.6713756 + 89.0548465 2 48.2611997 + 121.1894325 2 15.7089115 + 25.5866973 2 3.9484576 +RU-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0515270 0 554.3796303 + -20.1816536 1 155.1066871 + -105.9966915 2 48.4976263 + -42.2166788 2 14.7701594 + -3.7675024 2 5.2077363 +5 ----- s-f potential ----- + 2.9578344 0 66.7118060 + 25.3748707 1 77.3503632 + 536.1262372 2 18.3571445 + -651.2057221 2 11.8404727 + 381.3816943 2 8.1179479 +5 ----- p-f potential ----- + 4.9651557 0 54.9937915 + 23.8861501 1 13.9399212 + 464.4631344 2 15.2118246 + -714.4451788 2 10.5460691 + 377.5503594 2 7.5539486 +4 ----- d-f potential ----- + 3.0352988 0 60.3444595 + 23.2901723 1 45.2100305 + 146.0926620 2 19.1190074 + 28.9129770 2 4.2712090 +RH-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0538958 0 600.3243032 + -20.1316282 1 157.6910176 + -105.3654121 2 49.8841995 + -42.3274370 2 15.5966895 + -3.6654043 2 5.5099296 +5 ----- s-f potential ----- + 2.9753728 0 59.3442526 + 25.1230306 1 83.7426061 + 626.0926145 2 18.4530248 + -812.2549385 2 12.4194606 + 467.3729340 2 8.8172913 +5 ----- p-f potential ----- + 4.9537213 0 53.4309068 + 20.4871116 1 65.6671843 + 598.0120139 2 16.8369862 + -718.4059028 2 11.3042136 + 382.8173151 2 8.0312444 +4 ----- d-f potential ----- + 3.0279532 0 64.3993653 + 24.7526516 1 43.4625053 + 142.6844289 2 19.4020301 + 32.1406857 2 4.6879328 +PD-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0563177 0 598.3336444 + -20.1288036 1 162.4298290 + -105.8197923 2 51.5714771 + -42.5733345 2 16.4888260 + -3.6165086 2 5.8287656 +5 ----- s-f potential ----- + 3.0003651 0 73.3806304 + 32.4350093 1 14.7550438 + 459.0830383 2 17.8350204 + -868.0629029 2 12.7111477 + 514.4726098 2 9.3292063 +5 ----- p-f potential ----- + 4.9593099 0 55.6689877 + 21.1711029 1 64.2337771 + 605.0560092 2 17.6254952 + -726.9641846 2 11.9058155 + 396.3274883 2 8.5100832 +5 ----- d-f potential ----- + 3.0508745 0 49.9994728 + 22.2506580 1 39.7477547 + 674.8357698 2 11.4321366 + -1040.8554048 2 9.1790080 + 505.9375147 2 7.5624429 +AG-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0587930 0 568.7006237 + -20.1145146 1 162.3579066 + -104.2733114 2 51.1025755 + -40.4539787 2 16.9205822 + -3.4420009 2 6.1669596 +5 ----- s-f potential ----- + 2.9861527 0 76.0974658 + 35.1576460 1 15.3327359 + 450.1809906 2 18.7715345 + -866.0248308 2 13.3663294 + 523.1110176 2 9.8236948 +5 ----- p-f potential ----- + 4.9640671 0 56.3318043 + 21.5028219 1 69.0609098 + 546.0275453 2 19.2717998 + -600.3822556 2 12.5770654 + 348.2949289 2 8.7956670 +5 ----- d-f potential ----- + 3.0467486 0 53.4641078 + 23.3656705 1 40.1975457 + 777.2540117 2 11.9086073 + -1238.8602423 2 9.7528183 + 608.0677121 2 8.1788997 +CD-ECP GEN 36 3 +7 ----- f-ul potential ----- + -0.0613214 0 350.0762490 + -24.9355593 1 81.1757778 + -87.7728765 2 24.7747818 + -19.0665030 2 12.5760330 + -16.1901254 2 4.9889712 + -3.9441254 2 1.8449910 + -0.3097476 2 0.5309494 +5 ----- s-f potential ----- + 2.9050102 0 54.5786193 + 39.6289198 1 16.0082316 + 57.4435790 2 5.2767462 + 90.2351166 2 0.9731070 + -71.7139236 2 0.9305646 +4 ----- p-f potential ----- + 1.9585463 0 41.3581766 + 37.5669844 1 12.1214982 + 44.0875104 2 3.4478806 + 12.5678599 2 0.9362175 +6 ----- d-f potential ----- + 2.9753499 0 85.3710499 + 24.7054373 1 73.0500781 + 218.2163143 2 28.4262887 + 118.9945370 2 3.9450158 + -82.4999671 2 3.5349379 + -0.2413758 2 0.6482194 +IN-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0639031 0 0.1802071 + -29.9082901 1 33.0176528 + -63.3446824 2 9.7219749 + -19.0058428 2 2.3481578 + -2.5161921 2 0.7226853 +5 ----- s-f potential ----- + 3.2301607 0 173.1403228 + 76.7809140 1 58.2752431 + 245.4770760 2 21.1294304 + 79.2892721 2 5.9581061 + 26.4089460 2 1.4830272 +5 ----- p-f potential ----- + 4.4690290 0 35.9438033 + 43.6473399 1 11.2431083 + 50.7565406 2 3.5340830 + -48.6730017 2 1.4120937 + 58.7692653 2 1.2828947 +5 ----- d-f potential ----- + 3.1020770 0 42.6276817 + 36.5445090 1 14.5649330 + 48.8041808 2 5.5505378 + 19.4362361 2 1.8351485 + 3.9855647 2 0.5288122 +SN-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0665380 0 0.2169021 + -29.7469416 1 33.3097182 + -61.8307278 2 9.8846832 + -18.9410634 2 2.5019593 + -2.2384982 2 0.7833323 +5 ----- s-f potential ----- + 2.9482777 0 155.6062293 + 63.7614718 1 56.5145464 + 230.5276788 2 22.6583648 + 85.0713314 2 6.5837080 + 28.8215644 2 1.5947702 +5 ----- p-f potential ----- + 2.6941946 0 40.4666705 + 44.8271079 1 13.6218440 + 57.6223370 2 4.1092688 + -44.6853312 2 1.5046137 + 57.1351815 2 1.3646762 +5 ----- d-f potential ----- + 3.0259297 0 60.1915052 + 39.5341071 1 20.4961142 + 68.4686504 2 8.4438328 + 29.1123764 2 2.6103790 + 5.8428577 2 0.6501317 +SB-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0692261 0 227.2723558 + -31.5434712 1 77.1429882 + -115.8407306 2 26.0116501 + -42.0224212 2 9.1421159 + -20.0463938 2 2.9281082 + -2.8796028 2 0.9231136 +5 ----- s-f potential ----- + 2.9331303 0 116.0010888 + 44.1104819 1 59.6755065 + 228.0198050 2 27.6135849 + 92.5610162 2 7.8045081 + 31.2537244 2 1.6934418 +5 ----- p-f potential ----- + 4.9947369 0 27.8050796 + 38.0223860 1 10.3929685 + 62.0520654 2 3.6381067 + -49.5489389 2 1.9839681 + 51.3666000 2 1.5546562 +5 ----- d-f potential ----- + 2.9738470 0 83.2183030 + 41.6495825 1 30.3070501 + 104.5919562 2 13.2014120 + 42.3187857 2 3.6961611 + 7.9413503 2 0.7711144 +TE-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0719675 0 285.0323292 + -31.3740754 1 75.9105798 + -112.9711996 2 26.1827859 + -41.9599185 2 9.0635141 + -19.1274006 2 2.9543257 + -2.2917778 2 0.9169942 +5 ----- s-f potential ----- + 2.9286639 0 188.3327504 + 68.9626773 1 68.6306921 + 276.9637063 2 27.4402195 + 104.4701765 2 7.8835282 + 34.8384805 2 1.8443362 +5 ----- p-f potential ----- + 4.9732188 0 54.0822795 + 38.8983634 1 28.5434714 + 137.3139246 2 16.8660857 + 69.7370323 2 5.5244176 + 22.7487178 2 1.4625225 +5 ----- d-f potential ----- + 3.1548778 0 34.5312648 + 33.1153649 1 11.2699366 + 210.3056318 2 2.2704361 + -321.1963746 2 1.7766992 + 152.4853001 2 1.4251666 +I-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0747621 0 1.0715702 + -30.0811224 1 44.1936028 + -75.3722721 2 12.9367609 + -22.0563758 2 3.1956412 + -1.6979585 2 0.8589806 +5 ----- s-f potential ----- + 2.9380036 0 127.9202670 + 41.2471267 1 78.6211465 + 287.8680095 2 36.5146237 + 114.3758506 2 9.9065681 + 37.6547714 2 1.9420086 +5 ----- p-f potential ----- + 2.2222630 0 13.0035304 + 39.4090831 1 76.0331404 + 177.4075002 2 24.1961684 + 77.9889462 2 6.4053433 + 25.7547641 2 1.5851786 +5 ----- d-f potential ----- + 7.0524360 0 40.4278108 + 33.3041635 1 28.9084375 + 186.9453875 2 15.6268936 + 71.9688361 2 4.1442856 + 9.3630657 2 0.9377235 +XE-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0776099 0 442.5138313 + -32.4332953 1 106.0005534 + -151.0853351 2 32.6123743 + -46.4977626 2 9.4739667 + -17.8080990 2 3.1147195 + -1.6481163 2 0.9194472 +5 ----- s-f potential ----- + 2.9170308 0 148.7400724 + 52.0620644 1 74.7687436 + 293.2865672 2 34.1548413 + 122.8610373 2 9.6899675 + 41.6867277 2 2.1065947 +5 ----- p-f potential ----- + 2.0968515 0 8.1495157 + 30.0220424 1 113.9235640 + 172.8757636 2 35.1266431 + 67.7609841 2 8.1449579 + 29.8970913 2 1.7187138 +5 ----- d-f potential ----- + 7.0414935 0 49.4518384 + 33.3391744 1 38.9480918 + 249.2893077 2 20.0161598 + 89.3576166 2 5.0614904 + 11.6206324 2 1.0672963 +CS-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0805109 0 636.7840130 + -33.4311448 1 147.8912446 + -193.9270887 2 42.5724911 + -56.8301433 2 11.2427883 + -18.6504975 2 3.5689707 + -2.5411399 2 1.3107462 +3 ----- s-f potential ----- + 3.0499934 0 40.8648070 + 37.9677514 1 10.9329329 + 45.2340673 2 2.2294903 +4 ----- p-f potential ----- + 4.6406951 0 118.8598171 + 62.0313533 1 30.6847958 + 129.5909481 2 10.1762999 + 31.5186825 2 1.8272850 +4 ----- d-f potential ----- + 7.3054473 0 16.0081704 + 33.2785760 1 2.6488291 + 53.1296948 2 14.5555672 + 16.2118878 2 0.6703604 +BA-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0834652 0 620.9690488 + -33.3257671 1 146.3648826 + -190.8607232 2 42.3207114 + -55.1984172 2 11.2135151 + -18.0236340 2 3.6963891 + -2.1978281 2 1.3169502 +4 ----- s-f potential ----- + 2.8131160 0 140.3669200 + 55.3050626 1 39.1436547 + 149.5513402 2 12.9553493 + 50.5078553 2 2.4308751 +5 ----- p-f potential ----- + 4.9191812 0 99.4922261 + 39.3872075 1 68.2711309 + 335.0753584 2 36.1518181 + 131.2535153 2 10.1051537 + 36.3175025 2 2.0232648 +5 ----- d-f potential ----- + 2.9764140 0 95.2752536 + 46.0571141 1 34.6604608 + 117.1658588 2 15.4891040 + 54.0130815 2 5.0015895 + 15.5784906 2 1.3236266 +LA-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0864727 0 740.9166034 + -33.5168803 1 146.6571499 + -189.0709829 2 42.3585413 + -54.2464367 2 11.1647500 + -17.1351342 2 3.7556343 + -1.8092185 2 1.2871827 +4 ----- s-f potential ----- + 2.8894943 0 125.6862665 + 61.9521592 1 37.5768955 + 164.8074490 2 12.6954869 + 55.6954609 2 2.6276082 +4 ----- p-f potential ----- + 4.5978412 0 179.1782247 + 71.6719736 1 42.6195661 + 175.8965896 2 13.4135957 + 37.9136404 2 2.0950392 +5 ----- d-f potential ----- + 2.9705496 0 104.7682064 + 46.5239946 1 40.1930340 + 137.4078176 2 18.5050798 + 63.4945183 2 5.8051185 + 18.0998654 2 1.4583220 +HF-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 685.5502931 + -588.4980664 2 151.8080485 + -199.7748820 2 38.0522099 + -77.2365121 2 10.2057544 + -14.6532596 2 3.4376287 + -0.6762204 2 0.8997539 +7 ----- s-g potential ----- + 3.0000000 0 380.1096725 + 31.3395532 1 724.6234505 + 1251.6866138 2 281.4764603 + 700.8900106 2 89.3590988 + 266.0445845 2 22.9765773 + 465.0196155 2 3.6700035 + -369.5404568 2 3.4703000 +5 ----- p-g potential ----- + 2.0000000 0 228.3135771 + 60.2776972 1 64.0878447 + 192.2174983 2 20.5139289 + 339.6460089 2 3.1643736 + -266.1066543 2 2.9880924 +5 ----- d-g potential ----- + 3.0000000 0 143.7102399 + 54.6576760 1 63.1859170 + 217.5811427 2 32.0227449 + 125.1363084 2 10.7674922 + 37.6203195 2 3.1003260 +5 ----- f-g potential ----- + 4.0000000 0 85.0395853 + 49.6358393 1 41.8198820 + 178.4657222 2 19.6524967 + 82.0077173 2 6.0777120 + 6.3063943 2 1.4776693 +TA-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 768.2267533 + -629.7129313 2 173.5940218 + -221.1750503 2 43.7042268 + -83.4769683 2 11.6181319 + -17.8370275 2 4.0314618 + -0.8160609 2 1.0905378 +7 ----- s-g potential ----- + 3.0000000 0 365.4111559 + 33.9798985 1 697.1300915 + 1242.5776244 2 271.7810379 + 706.1663884 2 87.3074263 + 276.2464563 2 22.7492339 + 513.2283132 2 3.8680082 + -412.9601916 2 3.6718891 +5 ----- p-g potential ----- + 2.0000000 0 228.2107367 + 61.8174163 1 62.6185462 + 194.4975479 2 19.6465670 + 307.8346671 2 3.3651559 + -230.6346381 2 3.1497236 +5 ----- d-g potential ----- + 3.0000000 0 151.2755554 + 55.2670978 1 67.9794911 + 236.2957545 2 34.7474706 + 134.4755072 2 11.5656425 + 41.1401183 2 3.2930148 +5 ----- f-g potential ----- + 4.0000000 0 82.8368029 + 50.7533760 1 38.0719872 + 162.0312877 2 17.4547034 + 72.0619298 2 5.6785931 + 6.0009895 2 1.5814041 +W-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 839.4489120 + -664.1987920 2 192.8532482 + -238.6143651 2 48.6651974 + -88.4192407 2 12.9221727 + -20.6062326 2 4.5748890 + -0.9283792 2 1.2681796 +7 ----- s-g potential ----- + 3.0000000 0 313.4267518 + 39.1192967 1 699.3155462 + 1180.9692974 2 259.8923741 + 728.9564210 2 85.4999980 + 293.5591140 2 22.7635925 + 562.6731493 2 4.0764317 + -457.3807185 2 3.8827162 +5 ----- p-g potential ----- + 2.0000000 0 224.3926424 + 63.8948393 1 61.6736931 + 205.8901837 2 19.1469043 + 312.1427153 2 3.5565710 + -231.3961281 2 3.3263210 +5 ----- d-g potential ----- + 3.0000000 0 161.5278958 + 55.3315256 1 75.5814607 + 267.1976653 2 38.9115852 + 146.8485578 2 12.5426271 + 44.1055243 2 3.4615187 +5 ----- f-g potential ----- + 4.0000000 0 91.2102727 + 50.3065523 1 45.4152756 + 190.7363098 2 22.0452967 + 91.7605552 2 6.9810413 + 8.4247312 2 1.8380480 +RE-ECP GEN 60 4 +6 ----- g-ul potential ----- + -0.1497104 1 1833.8143836 + -1669.2555781 2 414.0589456 + -346.6661129 2 59.0349540 + -96.6684892 2 11.9177094 + -11.0738567 2 3.6531764 + -0.5798552 2 1.2764184 +7 ----- s-g potential ----- + 3.1497104 0 247.0023085 + 45.2969969 1 631.7195767 + 1116.4279585 2 249.2800441 + 793.6419065 2 84.2947315 + 318.2099193 2 23.0407912 + 586.3105025 2 4.2997111 + -475.6904164 2 4.0974390 +5 ----- p-g potential ----- + 2.1497104 0 193.6897726 + 64.2295736 1 56.9308394 + 218.8504607 2 18.7227602 + 344.4189168 2 3.7340020 + -260.4727267 2 3.5127483 +5 ----- d-g potential ----- + 3.1497104 0 126.2340824 + 46.5714868 1 80.7090826 + 304.3834595 2 42.5529714 + 157.1589652 2 13.4074494 + 48.5701211 2 3.6904228 +5 ----- f-g potential ----- + 3.9569610 0 112.7786459 + 52.3586781 1 56.7815968 + 236.0340824 2 28.5831966 + 116.5787266 2 8.5734158 + 11.1050530 2 2.0892721 +OS-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1537293 1 848.8743292 + -1642.9695542 2 400.4640004 + -336.7954567 2 58.0359466 + -94.9839027 2 12.0454682 + -10.3516218 2 3.4442512 +6 ----- s-g potential ----- + 3.1537293 0 216.2672249 + 25.9948233 1 343.8582098 + 859.4865756 2 136.0523606 + 380.1376504 2 35.0389457 + 242.7010666 2 4.4724452 + -125.1753107 2 3.7675119 +5 ----- p-g potential ----- + 2.1537293 0 326.0600134 + 62.8684275 1 95.6330206 + 293.1322987 2 32.5261043 + 264.4648388 2 3.7699730 + -172.6420314 2 3.3895859 +5 ----- d-g potential ----- + 3.1537293 0 131.0319929 + 45.3399200 1 89.2464903 + 335.8575032 2 46.3976980 + 166.3037457 2 14.1866053 + 49.0237825 2 3.7668843 +5 ----- f-g potential ----- + 3.9557982 0 134.7368148 + 51.9521957 1 73.8771318 + 314.2555866 2 38.1030425 + 147.1839894 2 10.5337695 + 13.9622947 2 2.3338246 +IR-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1578014 1 823.5880147 + -1517.5270446 2 364.6613336 + -316.5306529 2 55.7082801 + -91.8880941 2 12.0464544 + -9.2241773 2 3.5120610 +6 ----- s-g potential ----- + 3.1578014 0 188.0490770 + 26.8322577 1 340.4194712 + 800.4250007 2 128.2373673 + 369.4050683 2 33.8644961 + 242.4171899 2 4.7560005 + -118.2173282 2 3.9649974 +5 ----- p-g potential ----- + 2.1578014 0 289.7291139 + 61.9678610 1 87.4633789 + 269.0581986 2 30.4363766 + 231.1654793 2 4.0553412 + -133.6952667 2 3.5525341 +5 ----- d-g potential ----- + 3.1578014 0 136.4017106 + 45.9349803 1 95.0776925 + 359.0344668 2 49.2258410 + 176.4740119 2 15.0874145 + 54.5155286 2 4.0405764 +5 ----- f-g potential ----- + 3.9546197 0 127.3507908 + 52.9773655 1 66.2364374 + 274.8643383 2 34.4299229 + 137.2047338 2 10.1995721 + 14.8633305 2 2.5409702 +PT-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1619268 1 728.9394056 + -1320.2873852 2 320.6567800 + -298.3178135 2 52.8680174 + -87.5837065 2 12.0280128 + -8.1493274 2 3.5238913 +6 ----- s-g potential ----- + 2.7334218 0 409.4437358 + 59.7024329 1 274.5419231 + 891.4589550 2 127.5658570 + 368.4467656 2 32.9036631 + 238.0263090 2 5.0593880 + -107.0556454 2 4.1506556 +4 ----- p-g potential ----- + 1.8878568 0 466.1728892 + 76.0138629 1 120.7888259 + 343.5511116 2 36.4118791 + 119.4911786 2 5.6985408 +5 ----- d-g potential ----- + 2.9343678 0 249.5650763 + 59.3306571 1 126.6678585 + 452.4445194 2 63.1430586 + 210.4769479 2 17.9059470 + 58.6254112 2 4.2239373 +5 ----- f-g potential ----- + 3.9534253 0 121.8158799 + 53.8555182 1 60.8757030 + 247.4305133 2 31.4767147 + 127.8187976 2 9.8811751 + 15.3772046 2 2.7319874 +AU-ECP GEN 60 4 +5 ----- g-ul potential ----- + -60.0000000 1 622.6287956 + -555.5292312 2 136.2843607 + -168.0019785 2 33.1549781 + -63.0399875 2 9.9894895 + -4.2516681 2 3.0481312 +6 ----- s-g potential ----- + 3.0000000 0 194.7374304 + 38.6020880 1 351.5327447 + 864.8370727 2 122.3270402 + 374.9935520 2 32.0914617 + 289.7910100 2 5.2451812 + -152.4532773 2 4.4916223 +4 ----- p-g potential ----- + 2.0000000 0 420.6158801 + 73.8885625 1 109.4417815 + 326.6729872 2 34.1714280 + 126.5814591 2 5.9879750 +5 ----- d-g potential ----- + 3.0000000 0 219.2666158 + 55.6793149 1 122.7297786 + 449.1987335 2 63.1063369 + 215.0269091 2 18.3684520 + 64.0840995 2 4.4972844 +5 ----- f-g potential ----- + 4.0000000 0 108.5506037 + 51.8065335 1 56.4795527 + 231.2183113 2 29.2069159 + 119.0047386 2 9.5440543 + 15.3424188 2 2.8965118 +HG-ECP GEN 68 4 +6 ----- g-ul potential ----- + -0.1703372 0 318.3460385 + -24.5189676 1 95.6187191 + -28.2305328 1 17.5652631 + -50.2160217 2 8.6336796 + -13.8325534 2 3.0025515 + -1.3977261 2 1.1004827 +5 ----- s-g potential ----- + 2.7440421 0 180.0082018 + 68.8671343 1 60.9782063 + 246.8006073 2 22.9444668 + 97.7864206 2 6.8681457 + 26.5465894 2 1.3345231 +6 ----- p-g potential ----- + 1.9446525 0 260.5481365 + 64.9315822 1 89.5728959 + 272.3521790 2 37.1461441 + 138.5794426 2 12.4960359 + 41.2158199 2 3.7833475 + 15.1712756 2 0.9041993 +6 ----- d-g potential ----- + 3.1153493 0 72.0586232 + 44.5580217 1 53.8768738 + 230.2588307 2 19.6556989 + 98.5271156 2 3.4386734 + -43.3718937 2 2.7552072 + -0.3260880 2 0.4923262 +6 ----- f-g potential ----- + 4.0027249 0 86.9008481 + 53.9600220 1 31.3844809 + 25.2756026 2 33.5683319 + 145.9184228 2 10.6046957 + 11.7637636 2 2.2121230 + -0.6759736 2 0.7670500 +TL-ECP GEN 68 4 +6 ----- g-ul potential ----- + -0.1746222 0 373.7910783 + -24.5858057 1 99.0222044 + -28.5214719 1 17.6844640 + -47.9977348 2 8.6281221 + -13.1733337 2 3.0353877 + -1.1972529 2 1.1191950 +5 ----- s-g potential ----- + 2.7960747 0 169.8812365 + 74.9062731 1 58.2434958 + 264.3323823 2 21.7281484 + 102.3427683 2 6.6359251 + 30.3054582 2 1.4615973 +6 ----- p-g potential ----- + 1.9719244 0 248.9438809 + 70.0368448 1 84.6601414 + 286.7645766 2 33.9674109 + 141.4003647 2 11.5239104 + 45.0490130 2 3.5354358 + 16.4655317 2 0.9512915 +6 ----- d-g potential ----- + 3.0725115 0 86.2036829 + 43.1809603 1 76.0280558 + 302.7696484 2 26.2846764 + 116.3041971 2 3.3191097 + -59.3066449 2 2.7009368 + -0.2462594 2 0.5492105 +6 ----- f-g potential ----- + 3.9888161 0 115.9461675 + 54.4481186 1 43.7443988 + 89.8756016 2 46.4937231 + 187.3744788 2 13.2848999 + 15.3552927 2 2.5347097 + -0.6439303 2 0.7670500 +PB-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1789605 0 376.5803786 + -54.3972337 1 86.4840014 + -199.7061759 2 26.6784276 + -79.1223941 2 9.4261986 + -24.9869020 2 2.7101719 + -4.4397939 2 0.8792031 +6 ----- s-g potential ----- + 2.8115386 0 132.4248796 + 65.0367205 1 47.2376044 + 212.7868545 2 17.6312727 + 72.1053175 2 5.4744712 + 33.0140940 2 1.2634856 + -5.7708461 2 0.7651447 +6 ----- p-g potential ----- + 4.8754911 0 67.8966454 + 63.9148102 1 24.9898225 + 148.1064358 2 10.7052939 + 47.3106301 2 3.2792568 + 21.0306702 2 0.8452522 + -7.0930772 2 0.6416245 +6 ----- d-g potential ----- + 3.2161388 0 68.8336005 + 55.7386086 1 24.2815874 + 121.4168351 2 9.4532762 + 19.3456064 2 2.4788185 + 15.3675168 2 2.4789161 + 6.1298724 2 0.5551738 +6 ----- f-g potential ----- + 4.1353682 0 128.1021322 + 67.5128446 1 54.8029154 + 258.7373107 2 24.5529308 + 113.2478264 2 8.1144792 + 34.1680201 2 1.6931290 + -6.5531956 2 0.7670500 +BI-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1833520 0 223.3091971 + -53.3389492 1 86.4699216 + -201.9117841 2 26.8492203 + -76.3115295 2 9.3823622 + -24.2578468 2 2.7614708 + -4.0319700 2 0.9423923 +6 ----- s-g potential ----- + 2.7916510 0 155.9783914 + 71.8553817 1 54.4591139 + 252.4327444 2 20.1794558 + 89.6045109 2 6.1273104 + 61.1744136 2 1.1805983 + -33.0471906 2 0.9932464 +6 ----- p-g potential ----- + 4.8462914 0 74.5091386 + 65.6883396 1 28.0487647 + 166.2619673 2 12.0168508 + 54.1393329 2 3.6914327 + 28.6204880 2 0.9080824 + -12.3452204 2 0.7394617 +6 ----- d-g potential ----- + 3.2183832 0 68.0856679 + 54.8952681 1 23.7250355 + 116.5540708 2 9.2437053 + 69.0760662 2 1.8452292 + -72.6410870 2 1.2209859 + 38.9400055 2 0.8740861 +6 ----- f-g potential ----- + 3.9864075 0 134.3538983 + 63.0262078 1 51.5812797 + 92.5259959 2 54.9307284 + 240.9973672 2 17.0475346 + 62.1844577 2 3.7702824 + -1.7251134 2 0.7670500 +$END diff --git a/data/basis/lanl08+ b/data/basis/lanl08+ new file mode 100644 index 00000000..1b0b6161 --- /dev/null +++ b/data/basis/lanl08+ @@ -0,0 +1,518 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08+ +! Description: LANL08+ diffuse +! Role: orbital +! Version: 0 (Values from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +SCANDIUM +S 1 +1 3.7170000 1.0000000 +S 1 +1 1.0970000 1.0000000 +S 1 +1 0.4164000 1.0000000 +S 1 +1 0.0761000 1.0000000 +S 1 +1 0.0284000 1.0000000 +P 1 +1 10.4000000 1.0000000 +P 1 +1 1.3110000 1.0000000 +P 1 +1 0.4266000 1.0000000 +P 1 +1 0.0470000 1.0000000 +P 1 +1 0.0140000 1.0000000 +D 1 +1 15.1300000 1.0000000 +D 1 +1 4.2050000 1.0000000 +D 1 +1 1.3030000 1.0000000 +D 1 +1 0.3680000 1.0000000 +D 1 +1 0.0812000 1.0000000 +D 1 +1 0.0250000 1.0000000 + +TITANIUM +S 1 +1 4.3720000 1.0000000 +S 1 +1 1.0980000 1.0000000 +S 1 +1 0.4178000 1.0000000 +S 1 +1 0.0872000 1.0000000 +S 1 +1 0.0314000 1.0000000 +P 1 +1 12.5200000 1.0000000 +P 1 +1 1.4910000 1.0000000 +P 1 +1 0.4859000 1.0000000 +P 1 +1 0.0530000 1.0000000 +P 1 +1 0.0160000 1.0000000 +D 1 +1 20.2100000 1.0000000 +D 1 +1 5.4950000 1.0000000 +D 1 +1 1.6990000 1.0000000 +D 1 +1 0.4840000 1.0000000 +D 1 +1 0.1157000 1.0000000 +D 1 +1 0.0349000 1.0000000 + +VANADIUM +S 1 +1 4.5900000 1.0000000 +S 1 +1 1.4930000 1.0000000 +S 1 +1 0.5570000 1.0000000 +S 1 +1 0.0975000 1.0000000 +S 1 +1 0.0342000 1.0000000 +P 1 +1 13.7600000 1.0000000 +P 1 +1 1.7120000 1.0000000 +P 1 +1 0.5587000 1.0000000 +P 1 +1 0.0590000 1.0000000 +P 1 +1 0.0180000 1.0000000 +D 1 +1 25.7000000 1.0000000 +D 1 +1 6.5300000 1.0000000 +D 1 +1 2.0780000 1.0000000 +D 1 +1 0.6243000 1.0000000 +D 1 +1 0.1542000 1.0000000 +D 1 +1 0.0464000 1.0000000 + +CHROMIUM +S 1 +1 5.3610000 1.0000000 +S 1 +1 1.4490000 1.0000000 +S 1 +1 0.5496000 1.0000000 +S 1 +1 0.1052000 1.0000000 +S 1 +1 0.0364000 1.0000000 +P 1 +1 16.4200000 1.0000000 +P 1 +1 1.9140000 1.0000000 +P 1 +1 0.6241000 1.0000000 +P 1 +1 0.0630000 1.0000000 +P 1 +1 0.0190000 1.0000000 +D 1 +1 28.9500000 1.0000000 +D 1 +1 7.7080000 1.0000000 +D 1 +1 2.4950000 1.0000000 +D 1 +1 0.7655000 1.0000000 +D 1 +1 0.1889000 1.0000000 +D 1 +1 0.0587000 1.0000000 + 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0.8055000 1.0000000 +S 1 +1 0.1070000 1.0000000 +S 1 +1 0.0375000 1.0000000 +P 1 +1 21.3900000 1.0000000 +P 1 +1 2.6500000 1.0000000 +P 1 +1 0.8619000 1.0000000 +P 1 +1 0.0800000 1.0000000 +P 1 +1 0.0230000 1.0000000 +D 1 +1 39.2500000 1.0000000 +D 1 +1 10.7800000 1.0000000 +D 1 +1 3.4960000 1.0000000 +D 1 +1 1.0660000 1.0000000 +D 1 +1 0.2606000 1.0000000 +D 1 +1 0.0822000 1.0000000 + +NICKEL +S 1 +1 7.6200000 1.0000000 +S 1 +1 2.2940000 1.0000000 +S 1 +1 0.8760000 1.0000000 +S 1 +1 0.1153000 1.0000000 +S 1 +1 0.0396000 1.0000000 +P 1 +1 23.6600000 1.0000000 +P 1 +1 2.8930000 1.0000000 +P 1 +1 0.9435000 1.0000000 +P 1 +1 0.0840000 1.0000000 +P 1 +1 0.0240000 1.0000000 +D 1 +1 42.7200000 1.0000000 +D 1 +1 11.7600000 1.0000000 +D 1 +1 3.8170000 1.0000000 +D 1 +1 1.1690000 1.0000000 +D 1 +1 0.2836000 1.0000000 +D 1 +1 0.0898000 1.0000000 + +COPPER +S 1 +1 8.1760000 1.0000000 +S 1 +1 2.5680000 1.0000000 +S 1 +1 0.9587000 1.0000000 +S 1 +1 0.1153000 1.0000000 +S 1 +1 0.0396000 1.0000000 +P 1 +1 25.6300000 1.0000000 +P 1 +1 3.1660000 1.0000000 +P 1 +1 1.0230000 1.0000000 +P 1 +1 0.0860000 1.0000000 +P 1 +1 0.0240000 1.0000000 +D 1 +1 41.3400000 1.0000000 +D 1 +1 11.4200000 1.0000000 +D 1 +1 3.8390000 1.0000000 +D 1 +1 1.2300000 1.0000000 +D 1 +1 0.3102000 1.0000000 +D 1 +1 0.1010000 1.0000000 + +ZINC +S 1 +1 0.7997000 1.0000000 +S 1 +1 0.1752000 1.0000000 +S 1 +1 0.0556000 1.0000000 +P 1 +1 0.1202000 1.0000000 +P 1 +1 0.0351000 1.0000000 +D 1 +1 68.8500000 1.0000000 +D 1 +1 18.3200000 1.0000000 +D 1 +1 5.9220000 1.0000000 +D 1 +1 1.9270000 1.0000000 +D 1 +1 0.5528000 1.0000000 +D 1 +1 0.1700000 1.0000000 +$END + +$ECP +SC-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 237.3166528 + -48.9695553 2 42.6489004 + -8.7066044 2 10.6211229 +5 ----- s-d potential ----- + 3.0000000 0 69.2552324 + 17.0584559 1 58.8953416 + 167.9595412 2 27.2637459 + 179.8382113 2 5.4737304 + -121.1523144 2 5.1523607 +6 ----- p-d potential ----- + 5.0000000 0 77.2512970 + 6.1088195 1 44.4527155 + 192.9384914 2 53.6854752 + 127.2274755 2 18.9421170 + 68.0945974 2 4.7970573 + -41.6469108 2 4.4142925 +TI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 265.3263909 + -51.8427816 2 47.7687815 + -9.1429145 2 11.8903334 +5 ----- s-d potential ----- + 3.0000000 0 81.4730696 + 19.4825579 1 72.6496724 + 207.3349279 2 31.8128213 + 235.6744501 2 6.1664468 + -166.8784387 2 5.8268347 +5 ----- p-d potential ----- + 5.0000000 0 50.2966943 + 5.5348822 1 63.5089754 + 177.8419384 2 26.0996084 + 107.4207153 2 5.6022573 + -71.9065902 2 5.2171069 +V-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 296.4487582 + -54.8909808 2 53.5015052 + -9.7010586 2 13.3204510 +5 ----- s-d potential ----- + 3.0000000 0 93.2193654 + 22.5345689 1 71.1029567 + 216.5634009 2 33.8766993 + 252.6822538 2 6.8691200 + -176.2671654 2 6.4804722 +5 ----- p-d potential ----- + 5.0000000 0 52.0953977 + 5.7003555 1 65.6778411 + 182.9054274 2 27.4703764 + 117.2756226 2 6.2352020 + -78.5829134 2 5.8139909 +CR-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 329.2720539 + -57.9409398 2 59.5487597 + -10.2623285 2 14.8265966 +5 ----- s-d potential ----- + 3.0000000 0 100.0260653 + 25.2534599 1 67.8468124 + 210.6472366 2 34.6771006 + 235.2819587 2 7.6757005 + -152.5343461 2 7.2077427 +5 ----- p-d potential ----- + 5.0000000 0 47.9723321 + 5.6390266 1 59.6224873 + 164.8362198 2 26.0432600 + 106.0168018 2 6.5582692 + -69.8585468 2 6.1268236 +MN-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 357.3914469 + -60.2990287 2 64.6477389 + -10.4217834 2 16.0960833 +5 ----- s-d potential ----- + 3.0000000 0 107.4127215 + 16.2591819 1 111.4958973 + 276.9373928 2 46.5568346 + 241.3174342 2 8.3688135 + -146.4635329 2 7.7237489 +5 ----- p-d potential ----- + 5.0000000 0 80.0415103 + 5.7589756 1 105.6043646 + 285.2918654 2 40.8300466 + 143.4222647 2 8.0098457 + -88.7031851 2 7.3390928 +FE-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 392.6149787 + -63.2667518 2 71.1756979 + -10.9613338 2 17.7320281 +5 ----- s-d potential ----- + 3.0000000 0 126.0571895 + 18.1729137 1 138.1264251 + 339.1231164 2 54.2098858 + 317.1068012 2 9.2837966 + -207.3421649 2 8.6289082 +5 ----- p-d potential ----- + 5.0000000 0 83.1759490 + 5.9535930 1 106.0559938 + 294.2665527 2 42.8284937 + 154.4244635 2 8.7701805 + -95.3164249 2 8.0397818 +CO-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 434.1076104 + -66.7240276 2 78.8402758 + -11.7192243 2 19.6037749 +4 ----- s-d potential ----- + 3.0000000 0 151.2307582 + 20.1553110 1 169.6790026 + 413.3762244 2 64.9909423 + 133.8727705 2 12.5076287 +4 ----- p-d potential ----- + 5.0000000 0 92.7319924 + 6.1892353 1 121.1910183 + 326.3215919 2 48.6265909 + 73.8788970 2 11.9966971 +NI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 469.9324331 + -69.4084805 2 85.4236411 + -12.0951020 2 21.2674984 +4 ----- s-d potential ----- + 3.0000000 0 162.1686097 + 22.0253618 1 176.5333232 + 443.0181088 2 68.9562010 + 145.5696411 2 13.5792838 +4 ----- p-d potential ----- + 5.0000000 0 69.0181506 + 4.9882824 1 275.5955596 + 256.6945853 2 47.1315453 + 78.4754450 2 12.9874075 +CU-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 511.9951763 + -72.5548282 2 93.2801074 + -12.7450231 2 23.2206669 +4 ----- s-d potential ----- + 3.0000000 0 173.1180854 + 23.8351825 1 185.2419886 + 473.8930488 2 73.1517847 + 157.6345823 2 14.6884157 +4 ----- p-d potential ----- + 5.0000000 0 100.7191369 + 6.4990936 1 130.8345665 + 351.4605395 2 53.8683720 + 85.5016036 2 14.0989469 +ZN-ECP GEN 18 3 +5 ----- f-ul potential ----- + -18.0000000 1 386.7379660 + -124.3527403 2 72.8587359 + -30.6601822 2 15.9066170 + -10.6358989 2 4.3502340 + -0.7683623 2 1.2842199 +5 ----- s-f potential ----- + 3.0000000 0 19.0867858 + 22.5234225 1 5.0231080 + 48.4465942 2 1.2701744 + -44.5560119 2 1.0671287 + 12.9983958 2 0.9264190 +5 ----- p-f potential ----- + 5.0000000 0 43.4927750 + 20.7435589 1 20.8692669 + 90.3027158 2 21.7118378 + 74.6610316 2 6.3616915 + 9.8894424 2 1.2291195 +3 ----- d-f potential ----- + -4.8490359 2 13.5851800 + 3.6913379 2 9.8373050 + -0.5037319 2 0.8373113 +$END diff --git a/data/basis/lanl08d b/data/basis/lanl08d new file mode 100644 index 00000000..5a55b501 --- /dev/null +++ b/data/basis/lanl08d @@ -0,0 +1,621 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08(d) +! Description: LANL08 + polarization and diffuse +! Role: orbital +! Version: 0 (Values from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +SILICON +S 1 +1 1.2220000 1.0000000 +S 1 +1 0.2595000 1.0000000 +S 1 +1 0.0931000 1.0000000 +P 1 +1 2.5800000 1.0000000 +P 1 +1 0.2984000 1.0000000 +P 1 +1 0.0885000 1.0000000 +P 1 +1 0.0237 1.0 +D 1 +1 0.2960 1.0 + +PHOSPHORUS +S 1 +1 1.5160000 1.0000000 +S 1 +1 0.3369000 1.0000000 +S 1 +1 0.1211000 1.0000000 +P 1 +1 3.7050000 1.0000000 +P 1 +1 0.3934000 1.0000000 +P 1 +1 0.1190000 1.0000000 +P 1 +1 0.0298 1.0 +D 1 +1 0.3640 1.0 + +SULFUR +S 1 +1 1.8500000 1.0000000 +S 1 +1 0.4035000 1.0000000 +S 1 +1 0.1438000 1.0000000 +P 1 +1 4.9450000 1.0000000 +P 1 +1 0.4870000 1.0000000 +P 1 +1 0.1379000 1.0000000 +P 1 +1 0.0347 1.0 +D 1 +1 0.4960 1.0 + +CHLORINE +S 1 +1 2.2310000 1.0000000 +S 1 +1 0.4720000 1.0000000 +S 1 +1 0.1631000 1.0000000 +P 1 +1 6.2960000 1.0000000 +P 1 +1 0.6333000 1.0000000 +P 1 +1 0.1819000 1.0000000 +P 1 +1 0.0467 1.0 +D 1 +1 0.6480 1.0 + +GERMANIUM +S 1 +1 0.8935000 1.0000000 +S 1 +1 0.4424000 1.0000000 +S 1 +1 0.1162000 1.0000000 +P 1 +1 1.8770000 1.0000000 +P 1 +1 0.2623000 1.0000000 +P 1 +1 0.0798000 1.0000000 +P 1 +1 0.0209 1.0 +D 1 +1 0.2460 1.0 + +ARSENIC +S 1 +1 0.9635000 1.0000000 +S 1 +1 0.5427000 1.0000000 +S 1 +1 0.1407000 1.0000000 +P 1 +1 2.0840000 1.0000000 +P 1 +1 0.3224000 1.0000000 +P 1 +1 0.1020000 1.0000000 +P 1 +1 0.0263 1.0 +D 1 +1 0.2860 1.0 + +SELENIUM +S 1 +1 1.0330000 1.0000000 +S 1 +1 0.6521000 1.0000000 +S 1 +1 0.1660000 1.0000000 +P 1 +1 2.3660000 1.0000000 +P 1 +1 0.3833000 1.0000000 +P 1 +1 0.1186000 1.0000000 +P 1 +1 0.0328 1.0 +D 1 +1 0.3630 1.0 + +BROMINE +S 1 +1 1.1590000 1.0000000 +S 1 +1 0.7107000 1.0000000 +S 1 +1 0.1905000 1.0000000 +P 1 +1 2.6910000 1.0000000 +P 1 +1 0.4446000 1.0000000 +P 1 +1 0.1377000 1.0000000 +P 1 +1 0.0376 1.0 +D 1 +1 0.4340 1.0 + +TIN +S 1 +1 0.5418000 1.0000000 +S 1 +1 0.3784000 1.0000000 +S 1 +1 0.0926000 1.0000000 +P 1 +1 1.0470000 1.0000000 +P 1 +1 0.1932000 1.0000000 +P 1 +1 0.0630000 1.0000000 +P 1 +1 0.0174 1.0 +D 1 +1 0.1860 1.0 + +ANTIMONY +S 1 +1 0.5863000 1.0000000 +S 1 +1 0.4293000 1.0000000 +S 1 +1 0.1078000 1.0000000 +P 1 +1 1.1110000 1.0000000 +P 1 +1 0.2365000 1.0000000 +P 1 +1 0.0800000 1.0000000 +P 1 +1 0.0220 1.0 +D 1 +1 0.2070 1.0 + +TELLURIUM +S 1 +1 0.6938000 1.0000000 +S 1 +1 0.4038000 1.0000000 +S 1 +1 0.1165000 1.0000000 +P 1 +1 1.2310000 1.0000000 +P 1 +1 0.2756000 1.0000000 +P 1 +1 0.0911000 1.0000000 +P 1 +1 0.0274 1.0 +D 1 +1 0.2500 1.0 + +IODINE +S 1 +1 0.7242000 1.0000000 +S 1 +1 0.4653000 1.0000000 +S 1 +1 0.1336000 1.0000000 +P 1 +1 1.2900000 1.0000000 +P 1 +1 0.3180000 1.0000000 +P 1 +1 0.1053000 1.0000000 +P 1 +1 0.0308 1.0 +D 1 +1 0.2940 1.0 + +LEAD +S 1 +1 0.5135000 1.0000000 +S 1 +1 0.3756000 1.0000000 +S 1 +1 0.0944000 1.0000000 +P 1 +1 0.8748000 1.0000000 +P 1 +1 0.1843000 1.0000000 +P 1 +1 0.0598000 1.0000000 +P 1 +1 0.0168 1.0 +D 1 +1 0.1790 1.0 + +BISMUTH +S 1 +1 0.5744000 1.0000000 +S 1 +1 0.3851000 1.0000000 +S 1 +1 0.1050000 1.0000000 +P 1 +1 0.9105000 1.0000000 +P 1 +1 0.2194000 1.0000000 +P 1 +1 0.0745000 1.0000000 +P 1 +1 0.0204 1.0 +D 1 +1 0.1920 1.0 +$END + +$ECP +SI-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 505.3137693 + -84.9236087 2 103.2221026 + -30.3299410 2 23.4569248 + -12.1049046 2 6.7505693 + -1.8945408 2 2.1603140 +5 ----- s-d potential ----- + 3.0000000 0 689.4910719 + 60.5206833 1 114.1728510 + 201.3086137 2 35.7424336 + 65.9399745 2 9.4529586 + 19.0300789 2 2.2543590 +6 ----- p-d potential ----- + 5.0000000 0 88.9379355 + 6.6413817 1 76.7773538 + 247.5972416 2 56.1480987 + 129.3715380 2 21.1874014 + 47.4617107 2 6.8277276 + 11.7376574 2 2.1001192 +P-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 462.1211423 + -79.4864658 2 93.6863701 + -28.3668251 2 21.2349094 + -9.8577589 2 6.3388415 + -1.0163783 2 2.0620684 +5 ----- s-d potential ----- + 3.0000000 0 78.0831823 + 12.9104154 1 58.9576810 + 150.0250298 2 36.0571255 + 71.7083146 2 11.2464453 + 23.0397012 2 2.6757561 +6 ----- p-d potential ----- + 5.0000000 0 75.1617880 + 6.3446507 1 57.4544041 + 198.5585104 2 47.9481748 + 111.1470820 2 18.4588360 + 40.3944144 2 5.9414190 + 6.4483233 2 1.8487507 +S-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 532.6685222 + -85.3593846 2 108.1342248 + -30.4513290 2 24.5697664 + -10.3745886 2 7.3702438 + -0.9899295 2 2.3712569 +5 ----- s-d potential ----- + 3.0000000 0 106.3176781 + 10.6284036 1 100.8245833 + 223.6360469 2 53.5858472 + 93.6460845 2 15.3706332 + 28.7609065 2 3.1778402 +6 ----- p-d potential ----- + 5.0000000 0 101.9709185 + 6.0969842 1 93.2808973 + 285.4425500 2 65.1431772 + 147.1448413 2 24.6347440 + 53.6569778 2 7.8120535 + 8.9249559 2 2.3112730 +CL-ECP GEN 10 2 +5 ----- d-ul potential ----- + -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 +5 ----- s-d potential ----- + 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 +6 ----- p-d potential ----- + 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 +GE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 318.2167583 + -180.9891676 2 61.5370967 + -55.0043909 2 13.2986899 + -19.7906526 2 3.8985215 + -1.8533572 2 1.2137666 +5 ----- s-f potential ----- + 3.0000000 0 205.1886932 + 65.2262558 1 68.9790278 + 225.2354522 2 27.9194879 + 94.0125472 2 8.5481650 + 29.9415005 2 2.3173734 +5 ----- p-f potential ----- + 5.0000000 0 33.2488002 + 23.4778157 1 15.7777247 + 45.0980414 2 14.9260722 + 56.3326957 2 5.8416394 + 16.6058640 2 1.8349575 +5 ----- d-f potential ----- + 3.0000000 0 42.0206343 + 23.7371518 1 19.2096363 + 56.4792249 2 9.4133917 + 25.8901835 2 3.3282907 + 3.0229836 2 0.8522331 +AS-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 375.4748803 + -198.3687357 2 72.6554769 + -60.4563798 2 15.9162677 + -22.3188274 2 4.6420251 + -2.1638290 2 1.4789182 +5 ----- s-f potential ----- + 3.0000000 0 105.8853870 + 31.8486777 1 62.5951846 + 200.9958215 2 34.5017431 + 102.6387604 2 10.3758594 + 34.1845359 2 2.5379347 +5 ----- p-f potential ----- + 5.0000000 0 37.6471440 + 24.2505747 1 17.2034665 + 48.9174963 2 18.9075709 + 66.5332259 2 6.8153452 + 19.6577666 2 2.0611853 +5 ----- d-f potential ----- + 3.0000000 0 52.0731335 + 23.3460712 1 28.0037824 + 80.7854919 2 14.7051208 + 40.2681347 2 4.7973194 + 4.8332790 2 1.1062763 +SE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 433.1931336 + -214.3841762 2 83.8952157 + -65.6918782 2 18.5839139 + -24.6153932 2 5.3955286 + -2.4481497 2 1.7474326 +5 ----- s-f potential ----- + 3.0000000 0 202.8986193 + 62.0295390 1 78.3820487 + 258.8555984 2 35.0753037 + 118.7800153 2 10.8769543 + 38.2355279 2 2.8005941 +5 ----- p-f potential ----- + 5.0000000 0 44.3011875 + 24.7973458 1 20.3874206 + 63.7575640 2 23.1889948 + 79.0512831 2 7.9777664 + 22.9520183 2 2.2988146 +5 ----- d-f potential ----- + 3.0000000 0 73.3628263 + 22.4705907 1 48.3835618 + 140.5492887 2 25.6297211 + 63.5781835 2 7.1705822 + 7.0753614 2 1.3639538 +BR-ECP GEN 28 3 +4 ----- f-ul potential ----- + -28.0000000 1 213.6143969 + -134.9268852 2 41.0585380 + -41.9271913 2 8.7086530 + -5.9336420 2 2.6074661 +4 ----- s-f potential ----- + 3.0000000 0 54.1980682 + 27.3430642 1 32.9053558 + 118.8028847 2 13.6744890 + 43.4354876 2 3.0341152 +5 ----- p-f potential ----- + 5.0000000 0 54.2563340 + 25.0504252 1 26.0095593 + 92.6157463 2 28.2012995 + 95.8249016 2 9.4341061 + 26.2684983 2 2.5321764 +5 ----- d-f potential ----- + 3.0000000 0 87.6328721 + 22.5533557 1 61.7373377 + 178.1241988 2 32.4385104 + 76.9924162 2 8.7537199 + 9.4818270 2 1.6633189 +SN-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0665380 0 0.2169021 + -29.7469416 1 33.3097182 + -61.8307278 2 9.8846832 + -18.9410634 2 2.5019593 + -2.2384982 2 0.7833323 +5 ----- s-f potential ----- + 2.9482777 0 155.6062293 + 63.7614718 1 56.5145464 + 230.5276788 2 22.6583648 + 85.0713314 2 6.5837080 + 28.8215644 2 1.5947702 +5 ----- p-f potential ----- + 2.6941946 0 40.4666705 + 44.8271079 1 13.6218440 + 57.6223370 2 4.1092688 + -44.6853312 2 1.5046137 + 57.1351815 2 1.3646762 +5 ----- d-f potential ----- + 3.0259297 0 60.1915052 + 39.5341071 1 20.4961142 + 68.4686504 2 8.4438328 + 29.1123764 2 2.6103790 + 5.8428577 2 0.6501317 +SB-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0692261 0 227.2723558 + -31.5434712 1 77.1429882 + -115.8407306 2 26.0116501 + -42.0224212 2 9.1421159 + -20.0463938 2 2.9281082 + -2.8796028 2 0.9231136 +5 ----- s-f potential ----- + 2.9331303 0 116.0010888 + 44.1104819 1 59.6755065 + 228.0198050 2 27.6135849 + 92.5610162 2 7.8045081 + 31.2537244 2 1.6934418 +5 ----- p-f potential ----- + 4.9947369 0 27.8050796 + 38.0223860 1 10.3929685 + 62.0520654 2 3.6381067 + -49.5489389 2 1.9839681 + 51.3666000 2 1.5546562 +5 ----- d-f potential ----- + 2.9738470 0 83.2183030 + 41.6495825 1 30.3070501 + 104.5919562 2 13.2014120 + 42.3187857 2 3.6961611 + 7.9413503 2 0.7711144 +TE-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0719675 0 285.0323292 + -31.3740754 1 75.9105798 + -112.9711996 2 26.1827859 + -41.9599185 2 9.0635141 + -19.1274006 2 2.9543257 + -2.2917778 2 0.9169942 +5 ----- s-f potential ----- + 2.9286639 0 188.3327504 + 68.9626773 1 68.6306921 + 276.9637063 2 27.4402195 + 104.4701765 2 7.8835282 + 34.8384805 2 1.8443362 +5 ----- p-f potential ----- + 4.9732188 0 54.0822795 + 38.8983634 1 28.5434714 + 137.3139246 2 16.8660857 + 69.7370323 2 5.5244176 + 22.7487178 2 1.4625225 +5 ----- d-f potential ----- + 3.1548778 0 34.5312648 + 33.1153649 1 11.2699366 + 210.3056318 2 2.2704361 + -321.1963746 2 1.7766992 + 152.4853001 2 1.4251666 +I-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0747621 0 1.0715702 + -30.0811224 1 44.1936028 + -75.3722721 2 12.9367609 + -22.0563758 2 3.1956412 + -1.6979585 2 0.8589806 +5 ----- s-f potential ----- + 2.9380036 0 127.9202670 + 41.2471267 1 78.6211465 + 287.8680095 2 36.5146237 + 114.3758506 2 9.9065681 + 37.6547714 2 1.9420086 +5 ----- p-f potential ----- + 2.2222630 0 13.0035304 + 39.4090831 1 76.0331404 + 177.4075002 2 24.1961684 + 77.9889462 2 6.4053433 + 25.7547641 2 1.5851786 +5 ----- d-f potential ----- + 7.0524360 0 40.4278108 + 33.3041635 1 28.9084375 + 186.9453875 2 15.6268936 + 71.9688361 2 4.1442856 + 9.3630657 2 0.9377235 +PB-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1789605 0 376.5803786 + -54.3972337 1 86.4840014 + -199.7061759 2 26.6784276 + -79.1223941 2 9.4261986 + -24.9869020 2 2.7101719 + -4.4397939 2 0.8792031 +6 ----- s-g potential ----- + 2.8115386 0 132.4248796 + 65.0367205 1 47.2376044 + 212.7868545 2 17.6312727 + 72.1053175 2 5.4744712 + 33.0140940 2 1.2634856 + -5.7708461 2 0.7651447 +6 ----- p-g potential ----- + 4.8754911 0 67.8966454 + 63.9148102 1 24.9898225 + 148.1064358 2 10.7052939 + 47.3106301 2 3.2792568 + 21.0306702 2 0.8452522 + -7.0930772 2 0.6416245 +6 ----- d-g potential ----- + 3.2161388 0 68.8336005 + 55.7386086 1 24.2815874 + 121.4168351 2 9.4532762 + 19.3456064 2 2.4788185 + 15.3675168 2 2.4789161 + 6.1298724 2 0.5551738 +6 ----- f-g potential ----- + 4.1353682 0 128.1021322 + 67.5128446 1 54.8029154 + 258.7373107 2 24.5529308 + 113.2478264 2 8.1144792 + 34.1680201 2 1.6931290 + -6.5531956 2 0.7670500 +BI-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1833520 0 223.3091971 + -53.3389492 1 86.4699216 + -201.9117841 2 26.8492203 + -76.3115295 2 9.3823622 + -24.2578468 2 2.7614708 + -4.0319700 2 0.9423923 +6 ----- s-g potential ----- + 2.7916510 0 155.9783914 + 71.8553817 1 54.4591139 + 252.4327444 2 20.1794558 + 89.6045109 2 6.1273104 + 61.1744136 2 1.1805983 + -33.0471906 2 0.9932464 +6 ----- p-g potential ----- + 4.8462914 0 74.5091386 + 65.6883396 1 28.0487647 + 166.2619673 2 12.0168508 + 54.1393329 2 3.6914327 + 28.6204880 2 0.9080824 + -12.3452204 2 0.7394617 +6 ----- d-g potential ----- + 3.2183832 0 68.0856679 + 54.8952681 1 23.7250355 + 116.5540708 2 9.2437053 + 69.0760662 2 1.8452292 + -72.6410870 2 1.2209859 + 38.9400055 2 0.8740861 +6 ----- f-g potential ----- + 3.9864075 0 134.3538983 + 63.0262078 1 51.5812797 + 92.5259959 2 54.9307284 + 240.9973672 2 17.0475346 + 62.1844577 2 3.7702824 + -1.7251134 2 0.7670500 +$END diff --git a/data/basis/lanl08f b/data/basis/lanl08f new file mode 100644 index 00000000..edd32b41 --- /dev/null +++ b/data/basis/lanl08f @@ -0,0 +1,1524 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08(f) +! Description: LANL08(f) +! Role: orbital +! Version: 0 (Values from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +SCANDIUM +S 1 +1 3.7170000 1.0000000 +S 1 +1 1.0970000 1.0000000 +S 1 +1 0.4164000 1.0000000 +S 1 +1 0.0761000 1.0000000 +S 1 +1 0.0284000 1.0000000 +P 1 +1 10.4000000 1.0000000 +P 1 +1 1.3110000 1.0000000 +P 1 +1 0.4266000 1.0000000 +P 1 +1 0.0470000 1.0000000 +P 1 +1 0.0140000 1.0000000 +D 1 +1 15.1300000 1.0000000 +D 1 +1 4.2050000 1.0000000 +D 1 +1 1.3030000 1.0000000 +D 1 +1 0.3680000 1.0000000 +D 1 +1 0.0812000 1.0000000 +F 1 +1 1.3350000 1.0000000 + +TITANIUM +S 1 +1 4.3720000 1.0000000 +S 1 +1 1.0980000 1.0000000 +S 1 +1 0.4178000 1.0000000 +S 1 +1 0.0872000 1.0000000 +S 1 +1 0.0314000 1.0000000 +P 1 +1 12.5200000 1.0000000 +P 1 +1 1.4910000 1.0000000 +P 1 +1 0.4859000 1.0000000 +P 1 +1 0.0530000 1.0000000 +P 1 +1 0.0160000 1.0000000 +D 1 +1 20.2100000 1.0000000 +D 1 +1 5.4950000 1.0000000 +D 1 +1 1.6990000 1.0000000 +D 1 +1 0.4840000 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1.0000000 +P 1 +1 1.2710000 1.0000000 +P 1 +1 0.4644000 1.0000000 +P 1 +1 0.0890000 1.0000000 +P 1 +1 0.0280000 1.0000000 +D 1 +1 1.1160000 1.0000000 +D 1 +1 0.4267000 1.0000000 +D 1 +1 0.1378000 1.0000000 +F 1 +1 0.8690000 1.0000000 + +OSMIUM +S 1 +1 2.2220000 1.0000000 +S 1 +1 1.4960000 1.0000000 +S 1 +1 0.4774000 1.0000000 +S 1 +1 0.2437000 1.0000000 +S 1 +1 0.0583000 1.0000000 +P 1 +1 2.5180000 1.0000000 +P 1 +1 1.4600000 1.0000000 +P 1 +1 0.4923000 1.0000000 +P 1 +1 0.0980000 1.0000000 +P 1 +1 0.0290000 1.0000000 +D 1 +1 1.1830000 1.0000000 +D 1 +1 0.4492000 1.0000000 +D 1 +1 0.1463000 1.0000000 +F 1 +1 0.8860000 1.0000000 + +IRIDIUM +S 1 +1 2.3500000 1.0000000 +S 1 +1 1.5820000 1.0000000 +S 1 +1 0.5018000 1.0000000 +S 1 +1 0.2500000 1.0000000 +S 1 +1 0.0598000 1.0000000 +P 1 +1 2.7920000 1.0000000 +P 1 +1 1.5410000 1.0000000 +P 1 +1 0.5100000 1.0000000 +P 1 +1 0.0980000 1.0000000 +P 1 +1 0.0290000 1.0000000 +D 1 +1 1.2400000 1.0000000 +D 1 +1 0.4647000 1.0000000 +D 1 +1 0.1529000 1.0000000 +F 1 +1 0.9380000 1.0000000 + +PLATINUM +S 1 +1 2.5470000 1.0000000 +S 1 +1 1.6140000 1.0000000 +S 1 +1 0.5167000 1.0000000 +S 1 +1 0.2651000 1.0000000 +S 1 +1 0.0580000 1.0000000 +P 1 +1 2.9110000 1.0000000 +P 1 +1 1.8360000 1.0000000 +P 1 +1 0.5982000 1.0000000 +P 1 +1 0.0996000 1.0000000 +P 1 +1 0.0290000 1.0000000 +D 1 +1 1.2430000 1.0000000 +D 1 +1 0.4271000 1.0000000 +D 1 +1 0.1370000 1.0000000 +F 1 +1 0.9930000 1.0000000 + +GOLD +S 1 +1 2.8090000 1.0000000 +S 1 +1 1.5950000 1.0000000 +S 1 +1 0.5327000 1.0000000 +S 1 +1 0.2826000 1.0000000 +S 1 +1 0.0598000 1.0000000 +P 1 +1 3.6840000 1.0000000 +P 1 +1 1.6660000 1.0000000 +P 1 +1 0.5989000 1.0000000 +P 1 +1 0.0977000 1.0000000 +P 1 +1 0.0279000 1.0000000 +D 1 +1 1.2870000 1.0000000 +D 1 +1 0.4335000 1.0000000 +D 1 +1 0.1396000 1.0000000 +F 1 +1 1.0500000 1.0000000 +$END + +$ECP +SC-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 237.3166528 + -48.9695553 2 42.6489004 + -8.7066044 2 10.6211229 +5 ----- s-d potential ----- + 3.0000000 0 69.2552324 + 17.0584559 1 58.8953416 + 167.9595412 2 27.2637459 + 179.8382113 2 5.4737304 + -121.1523144 2 5.1523607 +6 ----- p-d potential ----- + 5.0000000 0 77.2512970 + 6.1088195 1 44.4527155 + 192.9384914 2 53.6854752 + 127.2274755 2 18.9421170 + 68.0945974 2 4.7970573 + -41.6469108 2 4.4142925 +TI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 265.3263909 + -51.8427816 2 47.7687815 + -9.1429145 2 11.8903334 +5 ----- s-d potential ----- + 3.0000000 0 81.4730696 + 19.4825579 1 72.6496724 + 207.3349279 2 31.8128213 + 235.6744501 2 6.1664468 + -166.8784387 2 5.8268347 +5 ----- p-d potential ----- + 5.0000000 0 50.2966943 + 5.5348822 1 63.5089754 + 177.8419384 2 26.0996084 + 107.4207153 2 5.6022573 + -71.9065902 2 5.2171069 +V-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 296.4487582 + -54.8909808 2 53.5015052 + -9.7010586 2 13.3204510 +5 ----- s-d potential ----- + 3.0000000 0 93.2193654 + 22.5345689 1 71.1029567 + 216.5634009 2 33.8766993 + 252.6822538 2 6.8691200 + -176.2671654 2 6.4804722 +5 ----- p-d potential ----- + 5.0000000 0 52.0953977 + 5.7003555 1 65.6778411 + 182.9054274 2 27.4703764 + 117.2756226 2 6.2352020 + -78.5829134 2 5.8139909 +CR-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 329.2720539 + -57.9409398 2 59.5487597 + -10.2623285 2 14.8265966 +5 ----- s-d potential ----- + 3.0000000 0 100.0260653 + 25.2534599 1 67.8468124 + 210.6472366 2 34.6771006 + 235.2819587 2 7.6757005 + -152.5343461 2 7.2077427 +5 ----- p-d potential ----- + 5.0000000 0 47.9723321 + 5.6390266 1 59.6224873 + 164.8362198 2 26.0432600 + 106.0168018 2 6.5582692 + -69.8585468 2 6.1268236 +MN-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 357.3914469 + -60.2990287 2 64.6477389 + -10.4217834 2 16.0960833 +5 ----- s-d potential ----- + 3.0000000 0 107.4127215 + 16.2591819 1 111.4958973 + 276.9373928 2 46.5568346 + 241.3174342 2 8.3688135 + -146.4635329 2 7.7237489 +5 ----- p-d potential ----- + 5.0000000 0 80.0415103 + 5.7589756 1 105.6043646 + 285.2918654 2 40.8300466 + 143.4222647 2 8.0098457 + -88.7031851 2 7.3390928 +FE-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 392.6149787 + -63.2667518 2 71.1756979 + -10.9613338 2 17.7320281 +5 ----- s-d potential ----- + 3.0000000 0 126.0571895 + 18.1729137 1 138.1264251 + 339.1231164 2 54.2098858 + 317.1068012 2 9.2837966 + -207.3421649 2 8.6289082 +5 ----- p-d potential ----- + 5.0000000 0 83.1759490 + 5.9535930 1 106.0559938 + 294.2665527 2 42.8284937 + 154.4244635 2 8.7701805 + -95.3164249 2 8.0397818 +CO-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 434.1076104 + -66.7240276 2 78.8402758 + -11.7192243 2 19.6037749 +4 ----- s-d potential ----- + 3.0000000 0 151.2307582 + 20.1553110 1 169.6790026 + 413.3762244 2 64.9909423 + 133.8727705 2 12.5076287 +4 ----- p-d potential ----- + 5.0000000 0 92.7319924 + 6.1892353 1 121.1910183 + 326.3215919 2 48.6265909 + 73.8788970 2 11.9966971 +NI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 469.9324331 + -69.4084805 2 85.4236411 + -12.0951020 2 21.2674984 +4 ----- s-d potential ----- + 3.0000000 0 162.1686097 + 22.0253618 1 176.5333232 + 443.0181088 2 68.9562010 + 145.5696411 2 13.5792838 +4 ----- p-d potential ----- + 5.0000000 0 69.0181506 + 4.9882824 1 275.5955596 + 256.6945853 2 47.1315453 + 78.4754450 2 12.9874075 +CU-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 511.9951763 + -72.5548282 2 93.2801074 + -12.7450231 2 23.2206669 +4 ----- s-d potential ----- + 3.0000000 0 173.1180854 + 23.8351825 1 185.2419886 + 473.8930488 2 73.1517847 + 157.6345823 2 14.6884157 +4 ----- p-d potential ----- + 5.0000000 0 100.7191369 + 6.4990936 1 130.8345665 + 351.4605395 2 53.8683720 + 85.5016036 2 14.0989469 +Y-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0404817 0 578.4310349 + -20.6194344 1 152.7792004 + -116.7522279 2 44.9301524 + -43.7975806 2 11.4587918 + -5.4247609 2 3.7523267 +4 ----- s-f potential ----- + 2.9801339 0 59.4715114 + 34.7834676 1 17.2173553 + 28.8453246 2 18.4797093 + 64.7642088 2 4.3276192 +4 ----- p-f potential ----- + 4.9885783 0 45.7271005 + 19.6506564 1 49.4595886 + 194.0943181 2 18.9952373 + 43.1349769 2 3.6603193 +5 ----- d-f potential ----- + 3.0066647 0 62.8268435 + 25.9879250 1 31.8897904 + 85.7172897 2 18.3646572 + 48.7792568 2 7.3062400 + 11.4535104 2 2.4051635 +ZR-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0425843 0 645.9321873 + -20.2222409 1 134.7547401 + -101.8695172 2 42.3074619 + -41.6195784 2 12.0003227 + -4.6986160 2 4.1260454 +3 ----- s-f potential ----- + 2.7910559 0 117.6251862 + 41.9489459 1 22.9646089 + 67.7271866 2 4.5225298 +4 ----- p-f potential ----- + 4.9911144 0 47.1953145 + 20.7193172 1 48.0356033 + 195.5867758 2 19.4541456 + 48.2877176 2 4.0512875 +5 ----- d-f potential ----- + 3.0049226 0 79.9073983 + 25.9377989 1 45.8263798 + 125.1244934 2 26.9903522 + 70.7634022 2 9.6835718 + 15.0492822 2 2.7995666 +NB-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0447401 0 342.9638405 + -20.0535100 1 139.9308014 + -103.7244021 2 43.3523405 + -41.0459165 2 12.4448533 + -4.2046219 2 4.3204837 +3 ----- s-f potential ----- + 2.7964669 0 112.8630617 + 42.8845786 1 22.9678676 + 75.1876966 2 4.9340673 +4 ----- p-f potential ----- + 4.9461846 0 63.6801963 + 24.8316376 1 23.0912429 + 137.9183292 2 24.4283647 + 50.9778471 2 4.2310090 +5 ----- d-f potential ----- + 3.0064059 0 99.3359636 + 25.5347458 1 64.0586472 + 178.9597452 2 37.0891011 + 92.9577490 2 12.0708574 + 18.4744256 2 3.1575323 +MO-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0469492 0 537.9667807 + -20.2080084 1 147.8982938 + -106.2116302 2 45.7358898 + -41.8107368 2 13.2911467 + -4.2054103 2 4.7059961 +3 ----- s-f potential ----- + 2.8063717 0 110.2991760 + 44.5162012 1 23.2014645 + 82.7785227 2 5.3530131 +4 ----- p-f potential ----- + 4.9420876 0 63.2901397 + 25.8604976 1 23.3315302 + 132.4708742 2 24.6759423 + 57.3149794 2 4.6493040 +5 ----- d-f potential ----- + 3.0054591 0 104.4839977 + 26.3637851 1 66.2307245 + 183.3849199 2 39.1283176 + 98.4453068 2 13.1164437 + 22.4901377 2 3.6280263 +TC-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0492115 0 501.1199409 + -20.1467308 1 150.2468844 + -105.5792880 2 46.7097914 + -41.5901197 2 13.9339014 + -3.9415111 2 4.9854069 +3 ----- s-f potential ----- + 2.8222374 0 108.1775995 + 46.7330708 1 23.6594351 + 90.5318657 2 5.7814977 +4 ----- p-f potential ----- + 4.9390782 0 63.3062014 + 26.9229631 1 23.6935532 + 128.5079796 2 25.0525854 + 63.7490250 2 5.0717084 +5 ----- d-f potential ----- + 2.9921902 0 102.7721397 + 28.1821379 1 45.6713756 + 89.0548465 2 48.2611997 + 121.1894325 2 15.7089115 + 25.5866973 2 3.9484576 +RU-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0515270 0 554.3796303 + -20.1816536 1 155.1066871 + -105.9966915 2 48.4976263 + -42.2166788 2 14.7701594 + -3.7675024 2 5.2077363 +5 ----- s-f potential ----- + 2.9578344 0 66.7118060 + 25.3748707 1 77.3503632 + 536.1262372 2 18.3571445 + -651.2057221 2 11.8404727 + 381.3816943 2 8.1179479 +5 ----- p-f potential ----- + 4.9651557 0 54.9937915 + 23.8861501 1 13.9399212 + 464.4631344 2 15.2118246 + -714.4451788 2 10.5460691 + 377.5503594 2 7.5539486 +4 ----- d-f potential ----- + 3.0352988 0 60.3444595 + 23.2901723 1 45.2100305 + 146.0926620 2 19.1190074 + 28.9129770 2 4.2712090 +RH-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0538958 0 600.3243032 + -20.1316282 1 157.6910176 + -105.3654121 2 49.8841995 + -42.3274370 2 15.5966895 + -3.6654043 2 5.5099296 +5 ----- s-f potential ----- + 2.9753728 0 59.3442526 + 25.1230306 1 83.7426061 + 626.0926145 2 18.4530248 + -812.2549385 2 12.4194606 + 467.3729340 2 8.8172913 +5 ----- p-f potential ----- + 4.9537213 0 53.4309068 + 20.4871116 1 65.6671843 + 598.0120139 2 16.8369862 + -718.4059028 2 11.3042136 + 382.8173151 2 8.0312444 +4 ----- d-f potential ----- + 3.0279532 0 64.3993653 + 24.7526516 1 43.4625053 + 142.6844289 2 19.4020301 + 32.1406857 2 4.6879328 +PD-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0563177 0 598.3336444 + -20.1288036 1 162.4298290 + -105.8197923 2 51.5714771 + -42.5733345 2 16.4888260 + -3.6165086 2 5.8287656 +5 ----- s-f potential ----- + 3.0003651 0 73.3806304 + 32.4350093 1 14.7550438 + 459.0830383 2 17.8350204 + -868.0629029 2 12.7111477 + 514.4726098 2 9.3292063 +5 ----- p-f potential ----- + 4.9593099 0 55.6689877 + 21.1711029 1 64.2337771 + 605.0560092 2 17.6254952 + -726.9641846 2 11.9058155 + 396.3274883 2 8.5100832 +5 ----- d-f potential ----- + 3.0508745 0 49.9994728 + 22.2506580 1 39.7477547 + 674.8357698 2 11.4321366 + -1040.8554048 2 9.1790080 + 505.9375147 2 7.5624429 +AG-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0587930 0 568.7006237 + -20.1145146 1 162.3579066 + -104.2733114 2 51.1025755 + -40.4539787 2 16.9205822 + -3.4420009 2 6.1669596 +5 ----- s-f potential ----- + 2.9861527 0 76.0974658 + 35.1576460 1 15.3327359 + 450.1809906 2 18.7715345 + -866.0248308 2 13.3663294 + 523.1110176 2 9.8236948 +5 ----- p-f potential ----- + 4.9640671 0 56.3318043 + 21.5028219 1 69.0609098 + 546.0275453 2 19.2717998 + -600.3822556 2 12.5770654 + 348.2949289 2 8.7956670 +5 ----- d-f potential ----- + 3.0467486 0 53.4641078 + 23.3656705 1 40.1975457 + 777.2540117 2 11.9086073 + -1238.8602423 2 9.7528183 + 608.0677121 2 8.1788997 +LA-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0864727 0 740.9166034 + -33.5168803 1 146.6571499 + -189.0709829 2 42.3585413 + -54.2464367 2 11.1647500 + -17.1351342 2 3.7556343 + -1.8092185 2 1.2871827 +4 ----- s-f potential ----- + 2.8894943 0 125.6862665 + 61.9521592 1 37.5768955 + 164.8074490 2 12.6954869 + 55.6954609 2 2.6276082 +4 ----- p-f potential ----- + 4.5978412 0 179.1782247 + 71.6719736 1 42.6195661 + 175.8965896 2 13.4135957 + 37.9136404 2 2.0950392 +5 ----- d-f potential ----- + 2.9705496 0 104.7682064 + 46.5239946 1 40.1930340 + 137.4078176 2 18.5050798 + 63.4945183 2 5.8051185 + 18.0998654 2 1.4583220 +HF-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 685.5502931 + -588.4980664 2 151.8080485 + -199.7748820 2 38.0522099 + -77.2365121 2 10.2057544 + -14.6532596 2 3.4376287 + -0.6762204 2 0.8997539 +7 ----- s-g potential ----- + 3.0000000 0 380.1096725 + 31.3395532 1 724.6234505 + 1251.6866138 2 281.4764603 + 700.8900106 2 89.3590988 + 266.0445845 2 22.9765773 + 465.0196155 2 3.6700035 + -369.5404568 2 3.4703000 +5 ----- p-g potential ----- + 2.0000000 0 228.3135771 + 60.2776972 1 64.0878447 + 192.2174983 2 20.5139289 + 339.6460089 2 3.1643736 + -266.1066543 2 2.9880924 +5 ----- d-g potential ----- + 3.0000000 0 143.7102399 + 54.6576760 1 63.1859170 + 217.5811427 2 32.0227449 + 125.1363084 2 10.7674922 + 37.6203195 2 3.1003260 +5 ----- f-g potential ----- + 4.0000000 0 85.0395853 + 49.6358393 1 41.8198820 + 178.4657222 2 19.6524967 + 82.0077173 2 6.0777120 + 6.3063943 2 1.4776693 +TA-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 768.2267533 + -629.7129313 2 173.5940218 + -221.1750503 2 43.7042268 + -83.4769683 2 11.6181319 + -17.8370275 2 4.0314618 + -0.8160609 2 1.0905378 +7 ----- s-g potential ----- + 3.0000000 0 365.4111559 + 33.9798985 1 697.1300915 + 1242.5776244 2 271.7810379 + 706.1663884 2 87.3074263 + 276.2464563 2 22.7492339 + 513.2283132 2 3.8680082 + -412.9601916 2 3.6718891 +5 ----- p-g potential ----- + 2.0000000 0 228.2107367 + 61.8174163 1 62.6185462 + 194.4975479 2 19.6465670 + 307.8346671 2 3.3651559 + -230.6346381 2 3.1497236 +5 ----- d-g potential ----- + 3.0000000 0 151.2755554 + 55.2670978 1 67.9794911 + 236.2957545 2 34.7474706 + 134.4755072 2 11.5656425 + 41.1401183 2 3.2930148 +5 ----- f-g potential ----- + 4.0000000 0 82.8368029 + 50.7533760 1 38.0719872 + 162.0312877 2 17.4547034 + 72.0619298 2 5.6785931 + 6.0009895 2 1.5814041 +W-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 839.4489120 + -664.1987920 2 192.8532482 + -238.6143651 2 48.6651974 + -88.4192407 2 12.9221727 + -20.6062326 2 4.5748890 + -0.9283792 2 1.2681796 +7 ----- s-g potential ----- + 3.0000000 0 313.4267518 + 39.1192967 1 699.3155462 + 1180.9692974 2 259.8923741 + 728.9564210 2 85.4999980 + 293.5591140 2 22.7635925 + 562.6731493 2 4.0764317 + -457.3807185 2 3.8827162 +5 ----- p-g potential ----- + 2.0000000 0 224.3926424 + 63.8948393 1 61.6736931 + 205.8901837 2 19.1469043 + 312.1427153 2 3.5565710 + -231.3961281 2 3.3263210 +5 ----- d-g potential ----- + 3.0000000 0 161.5278958 + 55.3315256 1 75.5814607 + 267.1976653 2 38.9115852 + 146.8485578 2 12.5426271 + 44.1055243 2 3.4615187 +5 ----- f-g potential ----- + 4.0000000 0 91.2102727 + 50.3065523 1 45.4152756 + 190.7363098 2 22.0452967 + 91.7605552 2 6.9810413 + 8.4247312 2 1.8380480 +RE-ECP GEN 60 4 +6 ----- g-ul potential ----- + -0.1497104 1 1833.8143836 + -1669.2555781 2 414.0589456 + -346.6661129 2 59.0349540 + -96.6684892 2 11.9177094 + -11.0738567 2 3.6531764 + -0.5798552 2 1.2764184 +7 ----- s-g potential ----- + 3.1497104 0 247.0023085 + 45.2969969 1 631.7195767 + 1116.4279585 2 249.2800441 + 793.6419065 2 84.2947315 + 318.2099193 2 23.0407912 + 586.3105025 2 4.2997111 + -475.6904164 2 4.0974390 +5 ----- p-g potential ----- + 2.1497104 0 193.6897726 + 64.2295736 1 56.9308394 + 218.8504607 2 18.7227602 + 344.4189168 2 3.7340020 + -260.4727267 2 3.5127483 +5 ----- d-g potential ----- + 3.1497104 0 126.2340824 + 46.5714868 1 80.7090826 + 304.3834595 2 42.5529714 + 157.1589652 2 13.4074494 + 48.5701211 2 3.6904228 +5 ----- f-g potential ----- + 3.9569610 0 112.7786459 + 52.3586781 1 56.7815968 + 236.0340824 2 28.5831966 + 116.5787266 2 8.5734158 + 11.1050530 2 2.0892721 +OS-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1537293 1 848.8743292 + -1642.9695542 2 400.4640004 + -336.7954567 2 58.0359466 + -94.9839027 2 12.0454682 + -10.3516218 2 3.4442512 +6 ----- s-g potential ----- + 3.1537293 0 216.2672249 + 25.9948233 1 343.8582098 + 859.4865756 2 136.0523606 + 380.1376504 2 35.0389457 + 242.7010666 2 4.4724452 + -125.1753107 2 3.7675119 +5 ----- p-g potential ----- + 2.1537293 0 326.0600134 + 62.8684275 1 95.6330206 + 293.1322987 2 32.5261043 + 264.4648388 2 3.7699730 + -172.6420314 2 3.3895859 +5 ----- d-g potential ----- + 3.1537293 0 131.0319929 + 45.3399200 1 89.2464903 + 335.8575032 2 46.3976980 + 166.3037457 2 14.1866053 + 49.0237825 2 3.7668843 +5 ----- f-g potential ----- + 3.9557982 0 134.7368148 + 51.9521957 1 73.8771318 + 314.2555866 2 38.1030425 + 147.1839894 2 10.5337695 + 13.9622947 2 2.3338246 +IR-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1578014 1 823.5880147 + -1517.5270446 2 364.6613336 + -316.5306529 2 55.7082801 + -91.8880941 2 12.0464544 + -9.2241773 2 3.5120610 +6 ----- s-g potential ----- + 3.1578014 0 188.0490770 + 26.8322577 1 340.4194712 + 800.4250007 2 128.2373673 + 369.4050683 2 33.8644961 + 242.4171899 2 4.7560005 + -118.2173282 2 3.9649974 +5 ----- p-g potential ----- + 2.1578014 0 289.7291139 + 61.9678610 1 87.4633789 + 269.0581986 2 30.4363766 + 231.1654793 2 4.0553412 + -133.6952667 2 3.5525341 +5 ----- d-g potential ----- + 3.1578014 0 136.4017106 + 45.9349803 1 95.0776925 + 359.0344668 2 49.2258410 + 176.4740119 2 15.0874145 + 54.5155286 2 4.0405764 +5 ----- f-g potential ----- + 3.9546197 0 127.3507908 + 52.9773655 1 66.2364374 + 274.8643383 2 34.4299229 + 137.2047338 2 10.1995721 + 14.8633305 2 2.5409702 +PT-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1619268 1 728.9394056 + -1320.2873852 2 320.6567800 + -298.3178135 2 52.8680174 + -87.5837065 2 12.0280128 + -8.1493274 2 3.5238913 +6 ----- s-g potential ----- + 2.7334218 0 409.4437358 + 59.7024329 1 274.5419231 + 891.4589550 2 127.5658570 + 368.4467656 2 32.9036631 + 238.0263090 2 5.0593880 + -107.0556454 2 4.1506556 +4 ----- p-g potential ----- + 1.8878568 0 466.1728892 + 76.0138629 1 120.7888259 + 343.5511116 2 36.4118791 + 119.4911786 2 5.6985408 +5 ----- d-g potential ----- + 2.9343678 0 249.5650763 + 59.3306571 1 126.6678585 + 452.4445194 2 63.1430586 + 210.4769479 2 17.9059470 + 58.6254112 2 4.2239373 +5 ----- f-g potential ----- + 3.9534253 0 121.8158799 + 53.8555182 1 60.8757030 + 247.4305133 2 31.4767147 + 127.8187976 2 9.8811751 + 15.3772046 2 2.7319874 +AU-ECP GEN 60 4 +5 ----- g-ul potential ----- + -60.0000000 1 622.6287956 + -555.5292312 2 136.2843607 + -168.0019785 2 33.1549781 + -63.0399875 2 9.9894895 + -4.2516681 2 3.0481312 +6 ----- s-g potential ----- + 3.0000000 0 194.7374304 + 38.6020880 1 351.5327447 + 864.8370727 2 122.3270402 + 374.9935520 2 32.0914617 + 289.7910100 2 5.2451812 + -152.4532773 2 4.4916223 +4 ----- p-g potential ----- + 2.0000000 0 420.6158801 + 73.8885625 1 109.4417815 + 326.6729872 2 34.1714280 + 126.5814591 2 5.9879750 +5 ----- d-g potential ----- + 3.0000000 0 219.2666158 + 55.6793149 1 122.7297786 + 449.1987335 2 63.1063369 + 215.0269091 2 18.3684520 + 64.0840995 2 4.4972844 +5 ----- f-g potential ----- + 4.0000000 0 108.5506037 + 51.8065335 1 56.4795527 + 231.2183113 2 29.2069159 + 119.0047386 2 9.5440543 + 15.3424188 2 2.8965118 +$END diff --git a/data/basis/m6-31g b/data/basis/m6-31g new file mode 100644 index 00000000..3c438417 --- /dev/null +++ b/data/basis/m6-31g @@ -0,0 +1,509 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: m6-31G +! Description: m6-31G +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +SCANDIUM +S 6 +1 39088.980000000 0.00180326 +2 5869.792000000 0.01380769 +3 1336.910000000 0.06800396 +4 376.603100000 0.23470990 +5 120.467900000 0.48156900 +6 40.980320000 0.34456520 +S 6 +1 786.285200000 0.00245186 +2 186.887000000 0.03259579 +3 60.009350000 0.12382420 +4 22.258830000 -0.04359890 +5 8.885149000 -0.61771810 +6 3.609211000 -0.44328230 +S 6 +1 29.843550000 -0.00258630 +2 9.542383000 0.07188424 +3 4.056790000 0.25032600 +4 1.704703000 -0.29910030 +5 0.706234000 -0.74468180 +6 0.279536000 -0.17997760 +S 3 +1 1.065609000 0.06482978 +2 0.425933000 0.32537560 +3 0.076320000 -1.17080600 +S 1 +1 0.029594000 1.00000000 +P 6 +1 786.285200000 0.00403953 +2 186.887000000 0.03122570 +3 60.009350000 0.13498330 +4 22.258830000 0.34247930 +5 8.885149000 0.46231130 +6 3.609211000 0.21775240 +P 6 +1 29.843550000 -0.00609665 +2 9.542383000 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23.7507076365 0.1176454522 +2 6.2001031538 0.4444063028 +3 1.7193642175 0.6546667345 +D 1 +1 0.3881782772 1.00000000 +$END \ No newline at end of file diff --git a/data/basis/may-cc-pv_q+d_z b/data/basis/may-cc-pv_q+d_z new file mode 100644 index 00000000..3cfa00ae --- /dev/null +++ b/data/basis/may-cc-pv_q+d_z @@ -0,0 +1,1272 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: may-cc-pV(Q+d)Z +! Description: may-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: may-cc-pV(T+d)Z +! Description: may-cc-pV(T+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: MIDI! +! Description: VDZP Valence Double Zeta + Polarization on some atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: MIDI +! Description: Huzinaga MIDI +! Role: orbital +! 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: MINI +! Description: Huzinaga MINI +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: pV6Z +! Description: V6Z5P Valence Sextuple Zeta + Polarization on All +! Atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: pV7Z +! Description: pV7Z +! Role: orbital +! 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b/data/basis/pvdz_ahlrichs @@ -0,0 +1,1132 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: Ahlrichs pVDZ +! Description: VDZP Valence Double Zeta + Polarization on All Atoms +! Role: orbital +! 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1.5079273157 0.26676858913 +D 1 +1 0.4430 1.000000 +$END \ No newline at end of file diff --git a/data/basis/sto-2g b/data/basis/sto-2g new file mode 100644 index 00000000..bf2565fb --- /dev/null +++ b/data/basis/sto-2g @@ -0,0 +1,1334 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-2G +! Description: STO-2G Minimal Basis (2 functions/AO) +! Role: orbital +! 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b/data/basis/sto-3g new file mode 100644 index 00000000..ef8062f6 --- /dev/null +++ b/data/basis/sto-3g @@ -0,0 +1,1738 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-3G +! Description: STO-3G Minimal Basis (3 functions/AO) +! Role: orbital +! Version: 1 (Data from Gaussian09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 0.3425250914E+01 0.1543289673E+00 +2 0.6239137298E+00 0.5353281423E+00 +3 0.1688554040E+00 0.4446345422E+00 + +HELIUM +S 3 +1 0.6362421394E+01 0.1543289673E+00 +2 0.1158922999E+01 0.5353281423E+00 +3 0.3136497915E+00 0.4446345422E+00 + +LITHIUM +S 3 +1 0.1611957475E+02 0.1543289673E+00 +2 0.2936200663E+01 0.5353281423E+00 +3 0.7946504870E+00 0.4446345422E+00 +S 3 +1 0.6362897469E+00 -0.9996722919E-01 +2 0.1478600533E+00 0.3995128261E+00 +3 0.4808867840E-01 0.7001154689E+00 +P 3 +1 0.6362897469E+00 0.1559162750E+00 +2 0.1478600533E+00 0.6076837186E+00 +3 0.4808867840E-01 0.3919573931E+00 + +BERYLLIUM +S 3 +1 0.3016787069E+02 0.1543289673E+00 +2 0.5495115306E+01 0.5353281423E+00 +3 0.1487192653E+01 0.4446345422E+00 +S 3 +1 0.1314833110E+01 -0.9996722919E-01 +2 0.3055389383E+00 0.3995128261E+00 +3 0.9937074560E-01 0.7001154689E+00 +P 3 +1 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0.3079617799E+01 0.6686785577E+00 +3 0.1355655337E+01 0.3052468245E+00 +$END \ No newline at end of file diff --git a/data/basis/sto-3g_star b/data/basis/sto-3g_star new file mode 100644 index 00000000..e4e6e204 --- /dev/null +++ b/data/basis/sto-3g_star @@ -0,0 +1,206 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-3G* +! Description: MBP Minimal Basis + Polarization on second row +! Role: orbital +! Version: 1 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +SODIUM +S 3 +1 0.2507724300E+03 0.1543289673E+00 +2 0.4567851117E+02 0.5353281423E+00 +3 0.1236238776E+02 0.4446345422E+00 +S 3 +1 0.1204019274E+02 -0.9996722919E-01 +2 0.2797881859E+01 0.3995128261E+00 +3 0.9099580170E+00 0.7001154689E+00 +S 3 +1 0.1478740622E+01 -0.2196203690E+00 +2 0.4125648801E+00 0.2255954336E+00 +3 0.1614750979E+00 0.9003984260E+00 +P 3 +1 0.1204019274E+02 0.1559162750E+00 +2 0.2797881859E+01 0.6076837186E+00 +3 0.9099580170E+00 0.3919573931E+00 +P 3 +1 0.1478740622E+01 0.1058760429E-01 +2 0.4125648801E+00 0.5951670053E+00 +3 0.1614750979E+00 0.4620010120E+00 +D 1 +1 0.090000 1.000000 + +MAGNESIUM +S 3 +1 0.2992374137E+03 0.1543289673E+00 +2 0.5450646845E+02 0.5353281423E+00 +3 0.1475157752E+02 0.4446345422E+00 +S 3 +1 0.1512182352E+02 -0.9996722919E-01 +2 0.3513986579E+01 0.3995128261E+00 +3 0.1142857498E+01 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-4G +! Description: STO-4G Minimal Basis (4 functions/AO) +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-5G +! Description: STO-5G Minimal Basis (5 functions/AO) +! Role: orbital +! Version: 1 (Data from Gaussian09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 5 +1 0.1738354739E+02 0.2214055312E-01 +2 0.3185489246E+01 0.1135411520E+00 +3 0.8897299079E+00 0.3318161484E+00 +4 0.3037874103E+00 0.4825700713E+00 +5 0.1144784984E+00 0.1935721966E+00 + +HELIUM +S 5 +1 0.3229002972E+02 0.2214055312E-01 +2 0.5917062849E+01 0.1135411520E+00 +3 0.1652677933E+01 0.3318161484E+00 +4 0.5642866953E+00 0.4825700713E+00 +5 0.2126444063E+00 0.1935721966E+00 + +LITHIUM +S 5 +1 0.8180871961E+02 0.2214055312E-01 +2 0.1499123227E+02 0.1135411520E+00 +3 0.4187158290E+01 0.3318161484E+00 +4 0.1429654058E+01 0.4825700713E+00 +5 0.5387473088E+00 0.1935721966E+00 +S 5 +1 0.3223228319E+01 -0.2940855088E-01 +2 0.6608022253E+00 -0.6532746883E-01 +3 0.2105982926E+00 0.1289973181E+00 +4 0.8186880800E-01 0.6122899938E+00 +5 0.3487671327E-01 0.3461205655E+00 +P 5 +1 0.3223228319E+01 0.1255609128E-01 +2 0.6608022253E+00 0.1075576962E+00 +3 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-6G +! Description: STO-6G Minimal Basis (6 functions/AO) +! Role: orbital +! Version: 1 (Data from Gaussian09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 6 +1 0.3552322122E+02 0.9163596281E-02 +2 0.6513143725E+01 0.4936149294E-01 +3 0.1822142904E+01 0.1685383049E+00 +4 0.6259552659E+00 0.3705627997E+00 +5 0.2430767471E+00 0.4164915298E+00 +6 0.1001124280E+00 0.1303340841E+00 + +HELIUM +S 6 +1 0.6598456824E+02 0.9163596281E-02 +2 0.1209819836E+02 0.4936149294E-01 +3 0.3384639924E+01 0.1685383049E+00 +4 0.1162715163E+01 0.3705627997E+00 +5 0.4515163224E+00 0.4164915298E+00 +6 0.1859593559E+00 0.1303340841E+00 + +LITHIUM +S 6 +1 0.1671758462E+03 0.9163596281E-02 +2 0.3065150840E+02 0.4936149294E-01 +3 0.8575187477E+01 0.1685383049E+00 +4 0.2945808337E+01 0.3705627997E+00 +5 0.1143943581E+01 0.4164915298E+00 +6 0.4711391391E+00 0.1303340841E+00 +S 6 +1 0.6597563981E+01 -0.1325278809E-01 +2 0.1305830092E+01 -0.4699171014E-01 +3 0.4058510193E+00 -0.3378537151E-01 +4 0.1561455158E+00 0.2502417861E+00 +5 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(String_ext.strip buffer) = "$END" ) then raise End_Of_Basis; let sym_str = String.sub buffer 0 2 in let n_str = String.sub buffer 2 ((String.length buffer)-2) in diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index 9c316f8c..dee338e3 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/ocaml/Input_determinants_by_hand.ml @@ -355,8 +355,6 @@ end = struct let nstates = read_n_states () |> States_number.to_int - and ndet = - Det_number.to_int b.n_det and ndet_qp_edit = Det_number.to_int b.n_det_qp_edit in diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml index b4a78bde..8d09d55b 100644 --- a/ocaml/qp_create_ezfio.ml +++ b/ocaml/qp_create_ezfio.ml @@ -55,26 +55,6 @@ let dummy_centers ~threshold ~molecule ~nuclei = ) -(** Returns the list of available basis sets *) -let list_basis () = - let basis_list = - let ic = open_in (Qpackage.root ^ "/data/basis/00_README.rst") in - let n = in_channel_length ic in - let s = Bytes.create n in - really_input ic s 0 n; - close_in ic; - Bytes.to_string s - |> String_ext.split ~on:'\n' - |> List.filter (fun line -> String.length line > 1 && line.[0] <> '#') - |> List.map (fun line -> - match String_ext.split ~on:'\'' line with - | file :: name :: descr :: _ -> - Printf.sprintf "%s\n %s\n %s\n\n" file name (String.trim descr) - | _ -> assert false - ) - in - List.sort compare basis_list - (** Run the program *) let run ?o b au c d m p cart xyz_file = @@ -636,7 +616,7 @@ If a file with the same name as the basis set exists, this file will be read. O { opt=Mandatory; short='b'; long="basis"; arg=With_arg ""; - doc="Name of basis set. If =show, the list of all basis sets is displayed."} ; + doc="Name of basis set file. Searched in ${QP_ROOT}/data/basis if not found."} ; { opt=Optional ; short='a'; long="au"; arg=Without_arg; @@ -712,13 +692,6 @@ If a file with the same name as the basis set exists, this file will be read. O Command_line.get_bool "cartesian" in - if basis = "show" then - begin - list_basis () - |> List.iter print_endline; - exit 0 - end; - let xyz_filename = match Command_line.anon_args () with | [x] -> x diff --git a/ocaml/qp_set_mo_class.ml b/ocaml/qp_set_mo_class.ml index 7ab861e2..5447c93c 100644 --- a/ocaml/qp_set_mo_class.ml +++ b/ocaml/qp_set_mo_class.ml @@ -38,11 +38,6 @@ let set ~core ~inact ~act ~virt ~del = let mo_num = Ezfio.get_mo_basis_mo_num () in - let n_int = - try N_int_number.of_int (Ezfio.get_determinants_n_int ()) - with _ -> Bitlist.n_int_of_mo_num mo_num - in - let mo_class = Array.init mo_num (fun i -> None) diff --git a/ocaml/qp_tunnel.ml b/ocaml/qp_tunnel.ml index e7322995..6669da06 100644 --- a/ocaml/qp_tunnel.ml +++ b/ocaml/qp_tunnel.ml @@ -47,11 +47,6 @@ let () = ADDRESS x in - let verbose = - Command_line.get_bool "verbose" - in - - let localhost = Lazy.force TaskServer.ip_address