! 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

Link to the log file of this example.
exam03 Log File


created on 6/20/2013