Neptunium Basis-Sets:
Np_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
293 9 INPUT 33. 0 1 1 1 1 1 16.77194770 541.53853851 0 9.783552770 191.08457137 0 9.034226600 146.40258923 0 7.121848270 60.394333140 0 13.41832253 -62.62618508 0 0 1 5 8.0 1.0 131.0309226470 0.01063004059370 0.00768094113575 38.13007642730 -0.1993706990520 0.00213341195862 19.98234257180 1.24159919744000 0.06567600384760 9.718504737580 -2.7678658864100 -0.2595068458490 5.677738092010 0.50275339742600 -0.2184380006870 0 1 3 8.0 1.0 7.651397746550 -0.2360465456300 0.05131777836930 3.588287493100 0.69988751900100 0.52335026513500 1.731368590790 0.57147616587500 0.38576656731000 0 1 2 0.0 1.0 1.740114658550 0.07658659264490 0.24517362012000 0.608021948863 1.12611901078000 0.88205812089500 0 1 1 0.0 1.0 0.236815296960 1.00000000000000 1.00000000000000 0 3 6 10.0 1.0 25.53157797220 0.01401361460190 9.650024940900 -0.0896254877200 4.373791834070 0.26348966427300 2.535901578420 0.47664822746700 1.357074254710 0.29199079570200 0.922349404616 0.06860626233020 0 3 1 0.0 1.0 0.317630470474 1.00000000000000 0 4 4 4.0 1.0 68.21773629300 0.00134829649294 24.76238342280 0.01120428261590 10.68265682970 0.02218792618970 4.807413626220 0.26690889747200 0 4 3 0.0 1.0 2.370636584020 0.32293879513400 1.092541429000 0.35319078136600 0.498202271609 0.22740970833600 0 4 1 0.0 1.0 0.212366626926 1.00000000000000 Optimized basis set for Np3+ without g (+ more diffuse exponents optimized on NpO cubic peridodic structure) used in: 1) Kh. E. El-Kelany, C. Ravoux, J. K. Desmarais, Y. Pan, J. S. Tse, R. Dovesi, and A. Erba, "Magnetic Ordering and Electronic Properties of Strongly Correlated Ln2O3 Sesquioxides (Ln=La, Ce, Pr, Nd)" in preparation 2) J. K. Desmarais, A. Erba, and R. Dovesi, Theor. Chem. Acc. (2018) "Generalization of the Periodic LCAO Approach in the CRYSTAL Code to g-type Orbitals" submitted
Np_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
293 11 INPUT 33. 0 1 1 1 1 1 16.77194770 541.53853851 0 9.783552770 191.08457137 0 9.034226600 146.40258923 0 7.121848270 60.394333140 0 13.41832253 -62.62618508 0 0 1 5 8.0 1.0 131.0309226470 0.01063004059370 0.00768094113575 38.13007642730 -0.1993706990520 0.00213341195862 19.98234257180 1.24159919744000 0.06567600384760 9.718504737580 -2.7678658864100 -0.2595068458490 5.677738092010 0.50275339742600 -0.2184380006870 0 1 3 8.0 1.0 7.651397746550 -0.2360465456300 0.05131777836930 3.588287493100 0.69988751900100 0.52335026513500 1.731368590790 0.57147616587500 0.38576656731000 0 1 2 0.0 1.0 1.740114658550 0.07658659264490 0.24517362012000 0.608021948863 1.12611901078000 0.88205812089500 0 1 1 0.0 1.0 0.236815296960 1.00000000000000 1.00000000000000 0 3 6 10.0 1.0 25.53157797220 0.01401361460190 9.650024940900 -0.0896254877200 4.373791834070 0.26348966427300 2.535901578420 0.47664822746700 1.357074254710 0.29199079570200 0.922349404616 0.06860626233020 0 3 1 0.0 1.0 0.317630470474 1.00000000000000 0 4 4 4.0 1.0 68.21773629300 0.00134829649294 24.76238342280 0.01120428261590 10.68265682970 0.02218792618970 4.807413626220 0.26690889747200 0 4 3 0.0 1.0 2.370636584020 0.32293879513400 1.092541429000 0.35319078136600 0.498202271609 0.22740970833600 0 4 1 0.0 1.0 0.212366626926 1.00000000000000 0 5 1 0.0 1.0 0.900000000000 1.00000000000000 0 5 1 0.0 1.0 0.300000000000 1.00000000000000 Optimized basis set for Np3+ with g (+ more diffuse exponents optimized on NpO cubic peridodic structure) used in: 1) Kh. E. El-Kelany, C. Ravoux, J. K. Desmarais, Y. Pan, J. S. Tse, R. Dovesi, and A. Erba, "Magnetic Ordering and Electronic Properties of Strongly Correlated Ln2O3 Sesquioxides (Ln=La, Ce, Pr, Nd)" in preparation 2) J. K. Desmarais, A. Erba, and R. Dovesi, Theor. Chem. Acc. (2018) "Generalization of the Periodic LCAO Approach in the CRYSTAL Code to g-type Orbitals" submitted