! EXAM07. ! 1-A' HPO RHF calculation using GAMESS. ! This job tests the HONDO integral and gradient package, ! due to the d function on phosphorus. The input also ! illustrates the use of a more flexible basis set than ! the methylene examples. ! Although HUCKEL would be better, HCORE is tested. ! ! The initial energy is -397.591203190, ! the FINAL E= -414.0945320827 after 18 iterations, ! The dipole moment is 2.535169. ! The RMS gradient is 0.023723712. ! $CONTRL SCFTYP=RHF RUNTYP=GRADIENT $END $SYSTEM TIMLIM=1 $END $GUESS GUESS=HCORE $END $DATA HP=O ... 3-21+G* RHF calculation at STO-2G* geometry Cs Phosphorus 15.0 N21 3 L 1 1 0.039 1.0 1.0 D 1 1 0.55 1.0 Oxygen 8.0 1.439 N21 3 Hydrogen 1.0 -0.3527854 1.36412 N21 3 $END