! EXAM 18. ! diatomic P2...analytic hessian using effective core potential ! See Stevens,Basch,Krauss, J.Chem.Phys. 81,6026-33(1984). ! GAMESS FINAL E= -12.6956518722, with vibrational FREQ=913.17 ! A separate run gives E(P)= -6.32635, so De= 26.95 kcal/mol ! $CONTRL SCFTYP=RHF RUNTYP=HESSIAN PP=SBKJC NZVAR=1 $END $SYSTEM TIMLIM=1 $END $GUESS GUESS=HUCKEL $END $ZMAT IZMAT(1)=1,1,2 $END $DATA diatomic phosphorous Dnh 4 PHOSPHORUS 15.0 0.0000000000 0.0000000000 0.9393077548 SBKJC D 1 1 0.45 1.0 $END