Californium Basis-Sets:

Cf_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017

298 9
INPUT
38. 0 1 1 1 1 1
22.27163201 823.74657643 0
8.800799150 173.07043952 0
9.311157460 125.56875116 0
6.629577840 34.952596230 0
16.66536973 -75.12525493 0
0 1 5 8.0 1.0
 411.2038484530 0.015747894610200 0.0213807056447
 97.35097262560 -0.10173135904400 0.0955659730350
 25.08375343890 1.759682208690000 0.1694766881580
 11.91831077120 -4.51117817920000 -0.150522448081
 6.230634043940 0.281346065069000 -0.542234421986
0 1 3 8.0 1.0
 8.910703186960 -0.35120248663400 0.0476155131824
 4.808372004420 0.803541802474000 0.3405993723910
 2.264793109970 0.580346856659000 0.4230789779050
0 1 2 0.0 1.0
 2.518786842220 -0.05364058070430 0.7900017913520
 0.813179447123 1.126919323600000 0.5915440256370
0 1 1 0.0 1.0
 0.286081220311 1.000000000000000 1.0000000000000
0 3 6 10.0 1.0
 42.42779748120 0.018860167467200
 8.707123528710 -0.00697524878417
 5.055435117810 0.171791812008000
 3.627579914360 0.370896182219000
 1.798869936370 0.394805176956000
 1.353597513480 -0.04050828862300
0 3 1 0.0 1.0
 0.791877003382 1.000000000000000
0 4 4 9.0 1.0
 76.64296530680 0.003179361630050
 28.06361149310 0.022755370524500
 11.46951410230 0.088693595661200
 5.062968208630 0.266121440723000
0 4 3 0.0 1.0
 2.522221721240 0.380636968572000
 1.317885690970 0.313367903310000
 0.664345913229 0.225715544649000
0 4 1 0.0 1.0
 0.292792813304 1.000000000000000



Optimized basis set for Cf3+ without g (+ more diffuse exponents optimized on CfO 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

Cf_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017

298 11
INPUT
38. 0 1 1 1 1 1
22.27163201 823.74657643 0
8.800799150 173.07043952 0
9.311157460 125.56875116 0
6.629577840 34.952596230 0
16.66536973 -75.12525493 0
0 1 5 8.0 1.0
 411.2038484530 0.015747894610200 0.0213807056447
 97.35097262560 -0.10173135904400 0.0955659730350
 25.08375343890 1.759682208690000 0.1694766881580
 11.91831077120 -4.51117817920000 -0.150522448081
 6.230634043940 0.281346065069000 -0.542234421986
0 1 3 8.0 1.0
 8.910703186960 -0.35120248663400 0.0476155131824
 4.808372004420 0.803541802474000 0.3405993723910
 2.264793109970 0.580346856659000 0.4230789779050
0 1 2 0.0 1.0
 2.518786842220 -0.05364058070430 0.7900017913520
 0.813179447123 1.126919323600000 0.5915440256370
0 1 1 0.0 1.0
 0.286081220311 1.000000000000000 1.0000000000000
0 3 6 10.0 1.0
 42.42779748120 0.018860167467200
 8.707123528710 -0.00697524878417
 5.055435117810 0.171791812008000
 3.627579914360 0.370896182219000
 1.798869936370 0.394805176956000
 1.353597513480 -0.04050828862300
0 3 1 0.0 1.0
 0.791877003382 1.000000000000000
0 4 4 9.0 1.0
 76.64296530680 0.003179361630050
 28.06361149310 0.022755370524500
 11.46951410230 0.088693595661200
 5.062968208630 0.266121440723000
0 4 3 0.0 1.0
 2.522221721240 0.380636968572000
 1.317885690970 0.313367903310000
 0.664345913229 0.225715544649000
0 4 1 0.0 1.0
 0.292792813304 1.000000000000000
0 5 1 0.0 1.0
 0.900000000000 1.000000000000000
0 5 1 0.0 1.0
 0.300000000000 1.000000000000000


Optimized basis set for Cf3+ with g (+ more diffuse exponents optimized on CfO 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