Plutonium Basis-Sets:
Pu_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
294 11 INPUT 34. 0 1 1 1 1 1 18.55968916 662.75624198 0 9.473516970 179.41528979 0 9.030690650 139.70591217 0 7.138797790 56.045909140 0 14.04399655 -65.12121611 0 0 1 5 8.0 1.0 169.4150920910 0.00647682707096 0.0119415085581 41.55420563020 -0.1873062273070 0.0213379803518 21.15391755000 1.23300390865000 0.0498529270256 10.20155822380 -2.8187889668000 -0.174652614672 6.323959271450 0.56489074633900 -0.349069626299 0 1 3 8.0 1.0 8.291388614950 -0.2237198514300 0.0527723994772 3.821470760190 0.67959656602000 0.4963127679060 1.826294866780 0.56455033264000 0.3898128405910 0 1 2 0.0 1.0 2.038588232010 0.02117420978410 0.3212293119910 0.660117280824 1.12921170301000 0.8605826666190 0 1 1 0.0 1.0 0.257025687710 1.00000000000000 1.0000000000000 0 3 6 10.0 1.0 30.75800583730 0.01212497651910 9.462499143620 -0.0735905140072 4.576571947840 0.24441060297200 2.724229982750 0.43403770875100 1.442641058830 0.31232280601600 0.947088200935 0.03919437528480 0 3 1 0.0 1.0 0.458439123041 1.00000000000000 0 4 4 5.0 1.0 69.37838349420 0.00187991975295 23.37582193250 0.01220848167450 10.88478606270 0.03056967961810 4.764035218000 0.26690065997600 0 4 3 0.0 1.0 2.358474538260 0.33249199601000 1.120790390620 0.34659805466600 0.508895501624 0.22556412653300 0 4 1 0.0 1.0 0.205444119872 1.00000000000000 Optimized basis set for Pu3+ without g (+ more diffuse exponents optimized on PuO 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
Pu_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
294 11 INPUT 34. 0 1 1 1 1 1 18.55968916 662.75624198 0 9.473516970 179.41528979 0 9.030690650 139.70591217 0 7.138797790 56.045909140 0 14.04399655 -65.12121611 0 0 1 5 8.0 1.0 169.4150920910 0.00647682707096 0.0119415085581 41.55420563020 -0.1873062273070 0.0213379803518 21.15391755000 1.23300390865000 0.0498529270256 10.20155822380 -2.8187889668000 -0.174652614672 6.323959271450 0.56489074633900 -0.349069626299 0 1 3 8.0 1.0 8.291388614950 -0.2237198514300 0.0527723994772 3.821470760190 0.67959656602000 0.4963127679060 1.826294866780 0.56455033264000 0.3898128405910 0 1 2 0.0 1.0 2.038588232010 0.02117420978410 0.3212293119910 0.660117280824 1.12921170301000 0.8605826666190 0 1 1 0.0 1.0 0.257025687710 1.00000000000000 1.0000000000000 0 3 6 10.0 1.0 30.75800583730 0.01212497651910 9.462499143620 -0.0735905140072 4.576571947840 0.24441060297200 2.724229982750 0.43403770875100 1.442641058830 0.31232280601600 0.947088200935 0.03919437528480 0 3 1 0.0 1.0 0.458439123041 1.00000000000000 0 4 4 5.0 1.0 69.37838349420 0.00187991975295 23.37582193250 0.01220848167450 10.88478606270 0.03056967961810 4.764035218000 0.26690065997600 0 4 3 0.0 1.0 2.358474538260 0.33249199601000 1.120790390620 0.34659805466600 0.508895501624 0.22556412653300 0 4 1 0.0 1.0 0.205444119872 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 Pu3+ with g (+ more diffuse exponents optimized on PuO 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