From owner-chemistry@ccl.net Tue Mar 20 08:20:00 2007
From: "liu junjun ljjlp03|gmail.com" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL: erro sac-ci
Message-Id: <-33845-070320062229-17651-LnQr5Pgk1qXtSiQI0Y5rVQ : server.ccl.net>
X-Original-From: "liu junjun" <ljjlp03-x-gmail.com>
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Date: Tue, 20 Mar 2007 17:17:15 +0800
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Sent to CCL by: "liu junjun" [ljjlp03{}gmail.com]
 Dear everybody,

 I want to calcaulted the vib freq  of excited states by using SAC-CI
methods, the following is keywords input

 # SAC-CI=(CationDoublet=(Nstate=(0,0,1,0)),
TargetState=(SpinState=CationDoublet,Symmetry=3,Root=1))/D95* freq

but the calculation always be abnormally terminated with the following error:

 == States to be calculated ==
             A
 SINGLET    Yes
 TRIPLET    No
 IONIZED    Yes
 ANIONIZED  No
 == Input data for perturbation selection ==
 SINGLET STATE
  Number of States  Singlet      =(  1)
  Perturbation selection for reference states.
  Threshold for perturbation selection of linked operator # LevelThree #
   EThreS2 (Lambda_G)=  0.100D-05(au)   EThreR2 (Lambda_E)=  0.100D-06(au)
 IONIZED STATE
  Number of States  CationDoublet=(  0)
  Perturbation selection for reference states.
  Threshold for perturbation selection of linked operator # LevelThree #
   EThreR2 (Lambda_E)=  0.100D-06(au)
 *****************************
         SINGLET STATE
 *****************************
 ---------------------------------------------------------
 LINKED OPERATORS FOR SAC:    SYMMETRY = A   GROUND STATE
   SELECTION        SINGLE      DOUBLE       TOTAL
     BEFORE           156       12246        12402
     AFTER            156        2839         2996
 *****************************
         IONIZED STATE
 *****************************
 Bad length for file.
FileIO: IOper= 1 IFilNo(1)=-24510 Len=           0 IPos=           0
Q=     548682050368


 dumping /fiocom/, unit = 1 NFiles =    72 SizExt =    524288 WInBlk =       512
                   defal = T LstWrd =     2881536 FType=2 FMxFil=10000



In addition, who can give me some example to optimized the ground
states by SAC-Ci.

Anyone can give me some advices, thanks very much.