Berkelium Basis-Sets:


Bk_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017

297 9
INPUT
37. 0 1 1 1 1 1
 20.28537610 696.47512220 0
 9.868396470 188.76026572 0
 8.916557400 124.93583585 0
 7.025003140 45.216507780 0
 15.99180528 -72.61718880 0
0 1 5 8.0 1.0
 274.7050862550 0.013562816636700 0.0173461507623
 72.52959405070 -0.08550715371180 0.0496182480462
 22.54910294130 1.340560472720000 0.0929688698592
 11.16431927590 -3.35509751261000 -0.112189225129
 7.646257147690 0.195281579426000 -0.568461284901
0 1 3 8.0 1.0
 9.643654277020 -0.25358638867700 0.0439287124012
 4.552882441830 0.763677014227000 0.4174722407790
 2.127657075000 0.566173275891000 0.4184102781060
0 1 2 0.0 1.
 2.423647808100 -0.00160780139901 0.4853098317270
 0.748300091964 1.126181910080000 0.8015396460680
0 1 1 0.0 1.0
 0.284678360922 1.000000000000000 1.0000000000000
0 3 6 10.0 1.0
 40.25678382450 0.016806965884900
 8.509619203290 -0.02566398496940
 4.963538789050 0.187503864391000
 3.318592706140 0.381026197975000
 1.667115366650 0.366618792976000
 1.260097415430 -0.02931948818460
0 3 1 0.0 1.0
 0.721391851282 1.000000000000000
0 4 4 8.0 1.0
 76.74417519300 0.002093377015830
 27.91135373300 0.016172719510100
 10.88784728900 0.068514623737100
 4.758682532920 0.266433329118000
0 4 3 0.0 1.0
 2.385597184610 0.366946542857000
 1.233941715150 0.317687970181000
 0.608843765992 0.220715405174000
0 4 1 0.0 1.0
 0.274173832360 1.000000000000000



Optimized basis set for Bk3+ without g (+ more diffuse exponents optimized on BkO 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


Bk_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017

297 11
INPUT
37. 0 1 1 1 1 1
 20.28537610 696.47512220 0
 9.868396470 188.76026572 0
 8.916557400 124.93583585 0
 7.025003140 45.216507780 0
 15.99180528 -72.61718880 0
0 1 5 8.0 1.0
 274.7050862550 0.013562816636700 0.0173461507623
 72.52959405070 -0.08550715371180 0.0496182480462
 22.54910294130 1.340560472720000 0.0929688698592
 11.16431927590 -3.35509751261000 -0.112189225129
 7.646257147690 0.195281579426000 -0.568461284901
0 1 3 8.0 1.0
 9.643654277020 -0.25358638867700 0.0439287124012
 4.552882441830 0.763677014227000 0.4174722407790
 2.127657075000 0.566173275891000 0.4184102781060
0 1 2 0.0 1.
 2.423647808100 -0.00160780139901 0.4853098317270
 0.748300091964 1.126181910080000 0.8015396460680
0 1 1 0.0 1.0
 0.284678360922 1.000000000000000 1.0000000000000
0 3 6 10.0 1.0
 40.25678382450 0.016806965884900
 8.509619203290 -0.02566398496940
 4.963538789050 0.187503864391000
 3.318592706140 0.381026197975000
 1.667115366650 0.366618792976000
 1.260097415430 -0.02931948818460
0 3 1 0.0 1.0
 0.721391851282 1.000000000000000
0 4 4 8.0 1.0
 76.74417519300 0.002093377015830
 27.91135373300 0.016172719510100
 10.88784728900 0.068514623737100
 4.758682532920 0.266433329118000
0 4 3 0.0 1.0
 2.385597184610 0.366946542857000
 1.233941715150 0.317687970181000
 0.608843765992 0.220715405174000
0 4 1 0.0 1.0
 0.274173832360 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 Bk3+ with g (+ more diffuse exponents optimized on BkO 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