#! /bin/sh $ADFBIN/adf << eor title CH4 LDA potential Define ZERO = 0.0 RCH = 1.0850 DCH = sqrt(3)*(RCH/3) End Atoms C 0.0 0.0 0.0 H DCH -DCH DCH H DCH DCH -DCH H -DCH DCH DCH H -DCH -DCH -DCH End Basis Type TZP Core None End Geometry optim all converge grad=0.0001 End AnalyticalFreq End End input eor mv TAPE21 CH4.t21 rm logfile