CCL: Problems with Reproducing MEX geometry by GAMESS

From: Jun Zhang <coolrainbow() yahoo.cn>
Subject: CCL: Problems with Reproducing MEX geometry by GAMESS
Date: Tue, 19 Apr 2011 21:34:24 +0800 (CST)

 Sent to CCL by: Jun Zhang [coolrainbow{:}yahoo.cn]
 Hello Everyone:
 I am trying to reproduce the result of J Chem Phys,104:7988, especially the MEX
 geometry of PbH2 between 1A1 and 3B1 state. I use the same method and basis set
 in the literature and compute it by GAMESS. For 1A1 and 3B1 state, I can
 reproduce the result well, but for MEX, the geomoetry differs greatly with that
 of the literature:
 r(Pb-H): (unit: Ang)
       literature    my result
 1A1     1.885        1.886
 3B1     1.812        1.808
 MEX     1.75         2.597
 Does anyont have any suggestions? Thanks in advance.
 Below is my input file of the MEX:
  $CONTRL
 RUNTYP=MEX
 PP=SBKJC
 ICHARG=0
  $END
  $SYSTEM MWORDS=10 MEMDDI=21 TIMLIM=1000000.0 $END
  $BASIS GBASIS=SBKJC NDFUNC=1 NPFUNC=1 $END
  $GUESS GUESS=MOREAD NORB=24 $END
  $MEX
 SCF1=MCSCF MULT1=3 NMOS1=24
 SCF2=MCSCF MULT2=1 NMOS2=24 NRDMOS=3
 TDE=1.0D-05
  $END
  $MCSCF FULLNR=.T. CISTEP=ALDET $END
  $DET1 ISTSYM=3 NCORE=1 NACT=6 NELS=4 NSTATE=1 $END
  $DET2 ISTSYM=1 NCORE=1 NACT=6 NELS=4 NSTATE=1 $END
  $DATA
 PbH2 MEX STATE
 Cnv 2
 LEAD       82.0   0.0000000000   0.0000000000  -1.2855596707
 HYDROGEN    1.0   0.0000000000  -0.9943919522   1.3506798347
  $END
  $VEC1 ...omit... $END
  $VEC2 ...omit... $END
 ---
 Jun Zhang
 Nankai University
 coolrainbow-#-yahoo.cn