Vibrational frequencies for multi-level QM/QM scheme
$ADFBIN/quild << eor
ATOMS
C -0.759255999 0.032048841 0.000000000
C 0.759255999 -0.032048841 0.000000000
H -1.179949313 -0.464915468 0.890460461
H -1.179949313 -0.464915468 -0.890460461
H -1.115011042 1.076188400 0.000000000
H 1.179949313 0.464915468 0.890460461
H 1.179949313 0.464915468 -0.890460461
H 1.115011042 -1.076188400 0.000000000
END
GEOMETRY
Frequencies
END
AnalyticalFreq
End
Integration 7.0 7.0
SCF
converge 1.0e-7 1.0e-7
diis ok=0.01
END
QUILD
NR_REGIONS=2
REGION 1
1-8
SUBEND
REGION 2
2 6-8
SUBEND
DESCRIPTION 1 ADF
BASIS
type DZ
core Large
END
SUBEND
DESCRIPTION 2 ADF ! adding NUMFREQ would use numerical Hessian
! (not necessary in this case,
! because Analytical Hessian is available)
BASIS
type TZP
core Large
END
SUBEND
INTERACTIONS
TOTAL description 1
REPLACE region 2 description 2 for description 1
SUBEND
END
END INPUT
eor
rm quildjob*