BORON BASIS SETS FOR THE CRYSTAL PROGRAM ======================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: Boron "6-21G*" basis set Author: Pople et al. Comments: outer sp exponent optimized in BN 3sp = 0.197 see Ref.1 BP 3sp = 0.140 see Ref.1 Ref: (1) R.Orlando, R.Dovesi, C.Roetti, J. Phys. Condens. Matter. 2 7769 (1990) 5 4 0 0 6 2.0 1.0 2.082E+03 1.850E-03 3.123E+02 1.413E-02 7.089E+01 6.927E-02 1.985E+01 2.324E-01 6.292E+00 4.702E-01 2.129E+00 3.603E-01 0 1 2 3.0 1.0 2.282E+00 -3.687E-01 2.312E-01 4.652E-01 1.199E+00 8.668E-01 0 1 1 0.0 1.0 1.243E-01 1.000E+00 1.000E+00 0 3 1 0.0 1.0 0.8 1.0