Protactinium Basis-Sets:
Pa_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
291 9 INPUT 31. 0 1 1 1 1 1 15.26917367 475.47573283 0 9.957736990 207.66485962 0 8.943141260 156.67411988 0 7.010466620 67.982236850 0 12.20105601 -57.63059989 0 0 1 5 8.0 1.0 132.7511064660 0.01535393080080 0.002566011868100 37.91566125830 -0.1944925632820 -0.00234865201565 18.95369736660 1.22113546279000 0.052094603756300 9.130435095820 -2.1716075640100 -0.20611727444600 5.511675326660 -0.8395336060400 -0.22218157184800 0 1 3 8.0 1.0 7.875505798030 -0.2571179964810 0.010428352772800 3.730676999440 0.73350782133900 0.436890250274000 1.715251199100 0.58354507320500 0.390919940442000 0 1 2 0.0 1.0 1.421438232030 -0.0925432185809 0.175186984326000 0.552935396821 1.12815467056000 0.914686850567000 0 1 1 0.0 1.0 0.212213818995 1.00000000000000 1.000000000000000 0 3 6 10.0 1.0 22.78579942410 0.01198546907490 8.854266427700 -0.1114413100610 3.936019456220 0.30292231194000 2.250463794050 0.45712115741400 1.235835442690 0.31840148139600 0.811034611243 0.03608858956160 0 3 1 0.0 1.0 0.414217466663 1.00000000000000 0 4 4 2.0 1.0 54.35404142480 0.00127741955136 19.99005693100 0.01096922746880 6.594422584120 -0.0282040090652 4.755504162320 0.26566278236600 0 4 3 0.0 1.0 2.246275051280 0.30802528379200 1.037488617700 0.36135930858700 0.479582893208 0.27448399902400 0 4 1 0.0 1.0 0.203495817705 1.00000000000000 Optimized basis set for Pa3+ without g (+ more diffuse exponents optimized on Pa2O3 hexagonal 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
Pa_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
291 11 INPUT 31. 0 1 1 1 1 1 15.26917367 475.47573283 0 9.957736990 207.66485962 0 8.943141260 156.67411988 0 7.010466620 67.982236850 0 12.20105601 -57.63059989 0 0 1 5 8.0 1.0 132.7511064660 0.01535393080080 0.002566011868100 37.91566125830 -0.1944925632820 -0.00234865201565 18.95369736660 1.22113546279000 0.052094603756300 9.130435095820 -2.1716075640100 -0.20611727444600 5.511675326660 -0.8395336060400 -0.22218157184800 0 1 3 8.0 1.0 7.875505798030 -0.2571179964810 0.010428352772800 3.730676999440 0.73350782133900 0.436890250274000 1.715251199100 0.58354507320500 0.390919940442000 0 1 2 0.0 1.0 1.421438232030 -0.0925432185809 0.175186984326000 0.552935396821 1.12815467056000 0.914686850567000 0 1 1 0.0 1.0 0.212213818995 1.00000000000000 1.000000000000000 0 3 6 10.0 1.0 22.78579942410 0.01198546907490 8.854266427700 -0.1114413100610 3.936019456220 0.30292231194000 2.250463794050 0.45712115741400 1.235835442690 0.31840148139600 0.811034611243 0.03608858956160 0 3 1 0.0 1.0 0.414217466663 1.00000000000000 0 4 4 2.0 1.0 54.35404142480 0.00127741955136 19.99005693100 0.01096922746880 6.594422584120 -0.0282040090652 4.755504162320 0.26566278236600 0 4 3 0.0 1.0 2.246275051280 0.30802528379200 1.037488617700 0.36135930858700 0.479582893208 0.27448399902400 0 4 1 0.0 1.0 0.203495817705 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 Pa3+ with g (+ more diffuse exponents optimized on Pa2O3 hexagonal 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