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H2: MCSCF

!
! H2-Molekuel, MCSCF, R=0.74A
!
!
 $CONTRL SCFTYP=MCSCF MULT=1 RUNTYP=OPTIMIZE COORD=ZMT NZVAR=1 $END
 $SYSTEM TIMLIM=1000 MEMORY=5000000 $END
 $BASIS GBASIS=STO NGAUSS=6 $END
 $DET NCORE=0 NACT=2 NELS=2 NSTATE=2 $END
     NCORE: total number of orbitals doubly occupied, NACT: total number of active orbitals, NELS: total number of active electrons, NSTATE: usually array [NSTATE(i)] containing the number of CAS-CI states. 

 $DRT GROUP=D2H FORS=.TRUE. NMCC=0 NDOC=1 NVAL=1 NBOS=0 $END
      NMCC: number of MCSCF core MO's,  NDOC: number of occupied MO's, NVAL: number of empty MO's in the reference. NAOS: number of singly occupied alpha-spin MO's. NBOS: number of beta-spin singly occupied MO's. 

 $GUESS GUESS=HUCKEL $END
 $DATA
H2-Molekuel, CI
DNH 2

H
H 1 rHH

rHH=0.37

 $END

There is a $MCSCF group, which is optional for MCSCF

CISTEP= ALDET chooses the Ames Lab. determinant full CI, and requires $DET input (default).

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