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标题: gamess 做diabatic energy 计算出错 [打印本页]

作者
Author: chemjay 时间: 2015-6-18 17:25
标题: gamess 做diabatic energy 计算出错
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

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