Curium Basis-Sets:
Cm_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
296 9 INPUT 36. 0 1 1 1 1 1 19.25034634 648.91058192 0 9.745660410 185.64663794 0 9.267023140 137.84026176 0 7.063714120 48.180996360 0 15.33052565 -70.11497550 0 0 1 5 8.0 1.0 218.03250236400 0.014586001550900 0.0153538270570 57.100072975500 -0.13229168033100 0.0347693715574 22.312502461900 1.363779473620000 0.0588744111297 10.743917418200 -3.35788974176000 -0.130171334070 7.0202663442700 0.328964306665000 -0.455251412546 0 1 3 8.0 1.0 9.2723237242400 -0.23474511846100 0.0500749380035 4.2234760593600 0.741741987885000 0.4863254918960 1.9785415751300 0.544403376069000 0.4042043678420 0 1 2 0.0 1.0 2.3118074000000 -0.00164125914949 0.4131550008730 0.7173929615360 1.130704484740000 0.8283054855820 0 1 1 0.0 1.0 0.2736541451920 1.000000000000000 1.0000000000000 0 3 6 10.0 1.0 37.990682831500 0.012039930272400 9.2534022265800 -0.05739512821200 4.9476492957700 0.222928359026000 3.0533848312000 0.381308010527000 1.6068603335000 0.317959526832000 1.0571562370500 0.012309307084400 0 3 1 0.0 1.0 0.6356278293325 1.000000000000000 0 4 4 7.0 1.0 73.949281508500 0.001996513559470 26.247494226300 0.014708197348800 10.538606625000 0.058463626174500 4.6643306046500 0.266417587965000 0 4 3 0.0 1.0 2.3456554907800 0.357012876282000 1.1927714160500 0.327123085325000 0.5740514331330 0.218861937525000 0 4 1 0.0 1.0 0.2579773724598 1.000000000000000 Optimized basis set for Cm3+ without g (+ more diffuse exponents optimized on CmO 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
Cm_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
296 11 INPUT 36. 0 1 1 1 1 1 19.25034634 648.91058192 0 9.745660410 185.64663794 0 9.267023140 137.84026176 0 7.063714120 48.180996360 0 15.33052565 -70.11497550 0 0 1 5 8.0 1.0 218.03250236400 0.014586001550900 0.0153538270570 57.100072975500 -0.13229168033100 0.0347693715574 22.312502461900 1.363779473620000 0.0588744111297 10.743917418200 -3.35788974176000 -0.130171334070 7.0202663442700 0.328964306665000 -0.455251412546 0 1 3 8.0 1.0 9.2723237242400 -0.23474511846100 0.0500749380035 4.2234760593600 0.741741987885000 0.4863254918960 1.9785415751300 0.544403376069000 0.4042043678420 0 1 2 0.0 1.0 2.3118074000000 -0.00164125914949 0.4131550008730 0.7173929615360 1.130704484740000 0.8283054855820 0 1 1 0.0 1.0 0.2736541451920 1.000000000000000 1.0000000000000 0 3 6 10.0 1.0 37.990682831500 0.012039930272400 9.2534022265800 -0.05739512821200 4.9476492957700 0.222928359026000 3.0533848312000 0.381308010527000 1.6068603335000 0.317959526832000 1.0571562370500 0.012309307084400 0 3 1 0.0 1.0 0.6356278293325 1.000000000000000 0 4 4 7.0 1.0 73.949281508500 0.001996513559470 26.247494226300 0.014708197348800 10.538606625000 0.058463626174500 4.6643306046500 0.266417587965000 0 4 3 0.0 1.0 2.3456554907800 0.357012876282000 1.1927714160500 0.327123085325000 0.5740514331330 0.218861937525000 0 4 1 0.0 1.0 0.2579773724598 1.000000000000000 0 5 1 0.0 1.0 0.9000000000000 1.000000000000000 0 5 1 0.0 1.0 0.3000000000000 1.000000000000000 Optimized basis set for Cm3+ with g (+ more diffuse exponents optimized on CmO 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