! EXAM03. ! 3-B-1 CH2 ROHF calculation on methylene ground state. ! The wavefunction is a pure triplet state (= 2), ! and so has a higher energy than the second example. ! ! For COORD=CART, all atoms must be given, and as in the ! present case, these may be in an unoriented geometry. ! GAMESS deduces which atoms are unique, and orients ! the molecule appropriately. The geometry here is thus ! identical to the second example. ! ! This job tests the ROHF wavefunction and gradient code. ! It also tests the direct SCF procedure. ! ! The initial energy is -37.228465066. ! The FINAL energy is -37.2778767090 after 7 iterations. ! Mulliken, Lowdin charges on C are -0.020346, 0.019470. ! The Hydrogen atom spin density is 0.0129735. ! The dipole moment is 0.025099 Debye. ! The RMS gradient is 0.027505548 ! $CONTRL SCFTYP=ROHF MULT=3 RUNTYP=GRADIENT COORD=CART $END $SYSTEM TIMLIM=1 $END $SCF DIRSCF=.TRUE. $END $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END $DATA Methylene...3-B-1 state...ROHF/STO-2G Cnv 2 Hydrogen 1.0 0.82884 0.7079 0.0 Carbon 6.0 Hydrogen 1.0 -0.82884 0.7079 0.0 $END