Einsteinium Basis-Sets:
Es_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
299 9 INPUT 39. 0 1 1 1 1 1 25.23943442 1109.05253371 0 8.574504400 175.318777240 0 9.454607300 124.586814140 0 6.273390510 29.5519270800 0 17.35145618 -77.641074780 0 0 1 5 8.0 1.0 428.89634429500 0.01134654168340 0.02497242193140 101.92133207500 -0.0894627301151 0.11106473629700 27.296813778900 1.25714623600000 0.17045784775600 12.689099064600 -2.6634638792100 -0.0614500752722 6.6660396912700 -0.8461446888680 -0.4134954902800 0 1 3 8.0 1.0 9.8037334342300 -0.4037308010280 0.00881884456478 5.4181571883200 0.85780899440500 0.21529954601000 2.3852932021800 0.49480258317100 0.41153104881500 0 1 2 0.0 1.0 2.4976516033200 -0.2240767619780 0.90069675176300 0.8486344080270 1.11577871116000 0.48103894343000 0 1 1 0.0 1.0 0.2985297432826 1.00000000000000 1.00000000000000 0 3 6 10.0 1.0 109.62646491800 0.00508762931831 33.723353603700 0.02355432017440 5.1454873998100 0.12937395931600 4.1390933332100 0.38145851616600 2.0479285263700 0.26497538416700 2.0228434717600 0.16302359393000 0 3 1 0.0 1.0 0.8410053062130 1.00000000000000 0 4 4 10.0 1.0 75.458825332100 0.00407595675201 27.128573289900 0.02855127359810 11.215643142200 0.10305710807300 4.9409971862600 0.26559056744500 0 4 3 0.0 1.0 2.4124300819900 0.40831858488800 1.4782075517300 0.21447452389800 0.8338870943650 0.29432644521300 0 4 1 0.0 1.0 0.3535926914793 1.00000000000000 Optimized basis set for Es3+ without g (+ more diffuse exponents optimized on EsO 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
Es_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
299 11 INPUT 39. 0 1 1 1 1 1 25.23943442 1109.05253371 0 8.574504400 175.318777240 0 9.454607300 124.586814140 0 6.273390510 29.5519270800 0 17.35145618 -77.641074780 0 0 1 5 8.0 1.0 428.89634429500 0.01134654168340 0.02497242193140 101.92133207500 -0.0894627301151 0.11106473629700 27.296813778900 1.25714623600000 0.17045784775600 12.689099064600 -2.6634638792100 -0.0614500752722 6.6660396912700 -0.8461446888680 -0.4134954902800 0 1 3 8.0 1.0 9.8037334342300 -0.4037308010280 0.00881884456478 5.4181571883200 0.85780899440500 0.21529954601000 2.3852932021800 0.49480258317100 0.41153104881500 0 1 2 0.0 1.0 2.4976516033200 -0.2240767619780 0.90069675176300 0.8486344080270 1.11577871116000 0.48103894343000 0 1 1 0.0 1.0 0.2985297432826 1.00000000000000 1.00000000000000 0 3 6 10.0 1.0 109.62646491800 0.00508762931831 33.723353603700 0.02355432017440 5.1454873998100 0.12937395931600 4.1390933332100 0.38145851616600 2.0479285263700 0.26497538416700 2.0228434717600 0.16302359393000 0 3 1 0.0 1.0 0.8410053062130 1.00000000000000 0 4 4 10.0 1.0 75.458825332100 0.00407595675201 27.128573289900 0.02855127359810 11.215643142200 0.10305710807300 4.9409971862600 0.26559056744500 0 4 3 0.0 1.0 2.4124300819900 0.40831858488800 1.4782075517300 0.21447452389800 0.8338870943650 0.29432644521300 0 4 1 0.0 1.0 0.3535926914793 1.00000000000000 0 5 1 0. 1.0 0.9000000000000 1.00000000000000 0 5 1 0. 1.0 0.3000000000000 1.00000000000000 Optimized basis set for Es3+ with g (+ more diffuse exponents optimized on EsO 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