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Abnormal binding erngy between H2 and Cu cluster calculated by MP2

JIA HUO
20509181@zju.edu.cn


Dear Firefly users,

Recently I used Firefly to calculate the binding energy between H2 and Cu cluster.
The binding energy is normal (negative indicating attraction) for the equilibrium state. However, when increased the distance far away from equilibrium state (d=6.802 A; and d=2.319 for equilibrium state), the binding energy was positive (indicating repelling), but not approached zero.

The input file is:
! ?File created by MacMolPlt 7.3
$CONTRL SCFTYP=UHF MPLEVL=2 maxit=100 runtyp=energy inttyp=hondo $END
$CONTRL ICHARG=0 MULT=3 $END
$MP2 METHOD=1 $END
$p2p p2p=.t. xdlb=.t. $end
$SYSTEM TIMLIM=100000 MEMORY=100000000 $END
$BASIS  EXTFIL=.T. GBASIS=cct $END
$SCF ? DIRSCF=.True. $END
$GUESS  GUESS=HUCKEL KDIAG=0 $END
$STATPT NSTEP=100 $END
$DATA
UHF/MP2/cct//UHF/X3LYP/TZVPP d=6.802A
C1
O ??8.0 ??4.23880 ??3.58020 ??1.18780
O ??8.0 ??4.16780 ??0.80070 ??1.26460
C ??6.0 ??4.65950 ??3.99360 ??2.29700
H ??1.0 ??5.45520 ??4.74860 ??2.26030
O ??8.0 ??1.45860 ??3.65150 ??1.22080
O ??8.0 ??1.38850 ??0.87280 ??1.29950
C ??6.0 ??1.09350 ??4.08950 ??2.34030
H ??1.0 ??0.33830 ??4.88570 ??2.32420
O ??8.0 ??4.20140 ??0.86020 ??3.51930
O ??8.0 ??4.27810 ??3.64620 ??3.44230
C ??6.0 ??4.56510 ??0.42910 ??2.39700
H ??1.0 ??5.32000 ??9.63250 ??2.40630
O ??8.0 ??1.41060 ??0.93880 ??3.55410
O ??8.0 ??1.48950 ??3.72490 ??3.47520
C ??6.0 ??0.99800 ??0.52570 ??2.44190
H ??1.0 ??0.20150 ??9.77130 ??2.47120
Cu ??9.0 ??2.81190 ??2.22280 ??1.11440
Cu ??9.0 ??2.84720 ??2.29700 ??3.66570
H ??1.0 ??2.54710 ??2.44020 ??0.46590
H ??1.0 ??3.29420 ??2.46990 ??0.46550
$END

The output file is enclosed in the attachment

This message contains the 3496 kb attachment
[ run.rar ] output file


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