gamess 做diabatic energy 计算出错

chemjay

在用GAMESS计算diabatic energy  的时候出错，输入文件如下
$CONTRL SCFTYP=MCSCF ISPHER=1 NOSYM=0 MPLEVL=2
MAXIT=200 MULT=2 NZVAR=0 RUNTYP=ENERGY $END
$SYSTEM TIMLIM=525600 MWORDS=1000 MEMDDI=200 PARALL=.T. $END
$BASIS GBASIS=N21 NGAUSS=3 $END
$GUESS GUESS=MOREAD NORB=35 $END
$MCSCF CISTEP=GUGA MAXIT=200 DIABAT=.T. $END
$DRT GROUP=C2V FORS=.T. NMCC=11
  NDOC=7 NALP=1 NVAL=4 STSYM=B2 $END
$GUGDIA ITERMX=200 NSTATE=4 $END
$GUGDM2 IROOT=1 WSTATE(1)=1,1,0,0 $END
$MRMP MRPT=MCQDPT $END
$DIABAT DMOSYM=.T. NEXST=4 REFGRP=.T. $END
$MCQDPT STSYM=B1 KSTATE(1)=1,1 $END
$DATA


出错信息为
NUMBER OF STATES TO BE DIABATIZED:            2

   BEGINNING DIABATIZATION OF THE MCQDPT ADIABATIC "STATES",
       PREPARED BY ROTATING THE DMO-BASED CAS-CI STATES
             BY THE QDPT 2ND ORDER STATE ROTATION.


REFDIAB: FATAL CAS-CI STATE PHASE PROBLEM DETECTED
CANNOT MATCH UP STATES IN THE NEXT SETS OF STATES:
THE LARGEST COEFS IN THE DMO BASED CAS-CI ARE

             1           2

    1    0.9376164   0.9008650
    2   -0.1624638  -0.2330445
    3    0.1322484   0.1995891
    4   -0.0853477   0.0894177
    5    0.0639617  -0.0648488
    6   -0.0585164   0.0596567
    7   -0.0519242   0.0559626


大家看看是什么问题，在CASSCF下可以正常计算