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! EXAM 44.
! Hydrogen fluoride hexamer...(HF)6
! using the divide-and-conquer (DC) method
!
! Divide-and-conquer HF and MP2 energies are:
! FINAL DC-RHF E= -599.9687803934, 12 iters
! E(MP2)= -600.7532099625
! SCS-MP2= -600.7342987431
! Selecting only DC-MP2, with full SCF accuracy:
! RHF E= -599.9690828876, 10 iters
! MP2 E= -600.7535223025
! SCS-MP2= -600.7346097076
! An explicit MP2/6-31G calculation yields:
! MP2 E= -600.7532239374
! SCS-MP2= -600.7343475232
!
! CCSD calculation requires changing one keyword in
! $CONTRL. The divide-and-conquer CCSD energy is
! CCSD ENERGY= -600.7629001759
! Selecting only DC-CCSD, with full SCF accuracy:
! CCSD ENERGY= -600.7640339587
! compared to the explicit CCSD/6-31G calculation:
! CCSD ENERGY= -600.7632011798
!
$CONTRL SCFTYP=RHF RUNTYP=ENERGY MPLEVL=2 COORD=ZMT $END
$SYSTEM MWORDS=1 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$GUESS GUESS=HUCSUB $END
$SCF DIRSCF=.TRUE. DIIS=.TRUE. $END
! the subsystems consist of individual HF monomers
$DANDC DCFLG=.TRUE. BUFRAD=5.0 BUFTYP=RADSUB
NSUBS=6 LBSUBS(1)=1,2,3,4,5,6,1,2,3,4,5,6 $END
$DCCORR DODCCR=.TRUE. RBUFCR=3.0 $END
$DATA
zigzag hexamer (HF)6
C1
F
F 1 rFF
F 2 rFF 1 aHFH
F 3 rFF 2 aHFH 1 180.0
F 4 rFF 3 aHFH 2 180.0
F 5 rFF 4 aHFH 3 180.0
H 1 rHFL 2 aHFH 3 180.0
H 2 rHF 3 aHFH 4 180.0
H 3 rHF 4 aHFH 5 180.0
H 4 rHF 5 aHFH 6 180.0
H 4 rFH 3 aHFH 2 180.0
H 5 rFH 4 aHFH 3 180.0

rFF=2.5
rHF=0.97
rFH=1.53
aHFH=116.0
rHFL=0.97
$END