Supplementary Material (ESI) for PhysChemComm This journal is © The Royal Society of Chemistry 2001 ### ACES II ### LI:MIDI! 2 0 1 3 1 6 1 35.0461500 5.20169000 1.05624000 0.7151700 0.0705300 0.0273500 0.0737600 0.0000000 0.0000000 0.3974710 0.0000000 0.0000000 0.6650920 0.0000000 0.0000000 0.0000000 -0.0939700 0.0000000 0.0000000 0.5701000 0.0000000 0.0000000 0.0000000 1.0000000 0.5000000 1.0000000 ### GAMESS ### Li X-coord Y-coord Z-coord S 3 1 35.0461500 0.737600000E-01 2 5.20169000 0.397471000 3 1.05624000 0.665092000 S 2 1 0.715170000 -0.939700000E-01 2 0.705300000E-01 0.570100000 S 1 1 0.273500000E-01 1.00000000 P 1 1 0.5 1.00000000 ### GAUSSIAN98 ### Li 0 S 3 1.00 35.0461500 0.737600000E-01 5.20169000 0.397471000 1.05624000 0.665092000 S 2 1.00 0.715170000 -0.939700000E-01 0.705300000E-01 0.570100000 S 1 1.00 0.273500000E-01 1.00000000 P 1 1.00 0.5 1.00000000 **** ### HONDO or HONDO/S ### $BAS-Li 1 S 3 1 35.0461500 0.737600000E-01 2 5.20169000 0.397471000 3 1.05624000 0.665092000 2 S 2 1 0.715170000 -0.939700000E-01 2 0.705300000E-01 0.570100000 3 S 1 1 0.273500000E-01 1.00000000 4 P 1 1 0.5 1.00000000 $END ### MOLCAS ### * Lithium (6S,1P) -> [3S,1P] Basis set Li..... / inline 3. 1 * S-type functions 6 3 35.04615000 5.20169000 1.05624000 0.71517000 0.07053000 0.02735000 0.07376000 0.00000000 0.00000000 0.39747100 0.00000000 0.00000000 0.66509200 0.00000000 0.00000000 0.00000000 -0.09397000 0.00000000 0.00000000 0.57010000 0.00000000 0.00000000 0.00000000 1.00000000 * P-type functions 1 1 0.5 1.00000000 ### MOLPRO ### ! ! LITHIUM (6S,1P) -> [3S,1P] s,Li, 35.04615,5.20169,1.05624,0.715170,0.705300E-01,0.273500E-01 c,1.3,0.737600000E-01,0.397471000,0.665092000 c,4.5,-0.939700000E-01,0.570100000 c,6.6,1.00000000 p,Li,0.5 c,1.1,1.00000000 ### NWCHEM ### # # BASIS SET: (6S,1P) -> [3S,1P] basis "Li_MIDI!" CARTESIAN Li S 35.0461500 0.737600000E-01 5.20169000 0.397471000 1.05624000 0.665092000 Li S 0.715170000 -0.939700000E-01 0.705300000E-01 0.570100000 Li S 0.273500000E-01 1.00000000 Li P 0.5 1.00000000 end