! 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
~~

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Link to the log file of this example.

exam03 Log File

created on 6/20/2013