! ORIENT display commands UNITS BOHR Parameters Sites 13 polarizable 11 S-functions 50000 Alphas 50000 Parameter-sets 50000 Pairs 100000 End Types C Z 6 O Z 8 N Z 7 H1 Z 1 H2 Z 1 H3 Z 1 End Molecule formamide at 0.0 0.0 0.0 #include formamide_aQZ_B+DF_z0.1_aQZset2_L4.mom End Edit formamide ! #include formamide.axes Bonds Auto End Units Bohr kJ/mol ! This is a probe of the induction energy Atom X at 0.0 0.0 0.0 rank 0 Q00 = 1.0 End Display Grid Name 1.5vdW Title "Elst : ISA L4" Molecule formamide Smoothed 0.5 Step 0.75 B Radius scale 1.5 Add 0.0 End Map Pot-1.5vdW Molecule formamide Title "Elst map of potential" Potential End Colour-map 0 210 0.25 1 6 240 0.75 1 12 300 1.0 0 18 360 0.75 1 24 390 0.25 1 End Show Pot-1.5vdW Viewport 08 Colour-scale min -200 max +200 top +200 Ball-and-stick End End Finish