! Do restricted Hartree Fock, calculate energy for just this geometry ! coordinates are cartesian in form in manual, but only symmetry unique ! atoms are specified. Distances are in BOHR not Angs. $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT UNITS=BOHR NZVAR=0 $END ! Timelimit=200 minutes ! $SYSTEM TIMLIM=200 MEMORY=100000 $END ! In finding minimum largest component of gradient must be less than ! OPTOL and RMS gradient must be less than 1/3 OPTOL $STATPT OPTTOL=1.0E-5 $END !Use the 6-31G** (with d polarization funcs on F and P funcs on H (1 set each)) !Use Pople's exponents $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 POLAR=POPLE $END $GUESS GUESS=HUCKEL $END ! Entry of Data: Symmetry type CNV 4 means a linear diatomic ! which can be ASYMMETRIC. DNH 4 cannot be used for HF ! FOR LINEAR MOLECULES USE DNH 4 or CNV 4. ! ! one blank lines after the symmetry ! Then comes the atom entry ! atom name charge xcoord ycoord zcoord ! $DATA NH3 (this is the title card) CNV 3 X N 1 1.0 H 2 rNH 1 aXNH H 2 rNH 1 aXNH 3 120 H 2 rNH 1 aXNH 3 240 rNH = 1.913 aXNH = 112.145 $END