Subject: MCSCF/work15

From: Andreas Goeller <[email-masked]>
Date: Thu, 27 Jan 2000 15:33:10 +0100

Dear CCLers

I'm trying to learn how to use MCSCF in Gamess. My test case is Ozone,
since there should be interesting deviations from wrong HF solutions.

I did a geom. opt. and used the MOs via $vec group in an SP calc. Ok,
that
works. I produce a dictnry-file and have now the following MCSCF input,
where I have sorted the MOs to use only pi ones:

 $CONTRL SCFTYP=MCSCF irest=-1 geom=daf RUNTYP=ENERGY COORD=UNIQUE
$END
 $basis gbasis=n31 ngauss=6 diffsp=.t. ndfunc=2 npfunc=1 $end
 $SYSTEM TIMLIM=1000000 mwords=10 $END
 $MCSCF cistep=guga MAXIT=50 $END
 $DRT fors=.t. GROUP=C2v NMCC=9 NDOC=3 NVAL=3 next=-1 $END
 $GUGDIA NSTATE=5  ITERMX=200 $END
 $GUESS GUESS=MOsaved NORB=75 NORDER=1 IORDER(7)=
 9  7  10  11  8  12  13
 $end
 $data
 Ozon Single Point
 cnv 2

 o  8.0   0.0   0.0   0.6
 o  8.0   0.9   0.0  -0.2
 $end

I get 

          --------------
          -DM2- ORDERING
          --------------
      30253 WORDS NEEDED (  10000000 AVAILABLE) TO ORDER DM2 IN MEMORY
 CHOOSING IN MEMORY ORDERING...
                               1 RECORDS OF LENGTH 15000  READ FROM FILE
16
         71 DM2 VALUES IN      1 RECORDS OF LENGTH 15000 WRITTEN TO FILE
15
 ...... END OF -DM2- ORDERING ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        4.7 (    0.1 MIN)
 TOTAL WALL CLOCK TIME=        4.7 SECONDS, CPU UTILIZATION IS 100.00%

          --------------------------------------
          APPROXIMATE SECOND-ORDER MCSCF PROGRAM
          --------------------------------------
          PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS

  NUMBER OF WORDS NEEDED     =     124407
  NUMBER AVAILABLE           =   10000000

 PRD: NODE   0 ENCOUNTERED I/O ERROR READING UNIT  15
 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT Wed Jan 26 14:03:48
2000
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        4.7 (    0.1 MIN)
 TOTAL WALL CLOCK TIME=        4.7 SECONDS, CPU UTILIZATION IS 100.00%
 1416601 WORDS OF DYNAMIC MEMORY USED
 *** ERROR TERMINATION *** IN COMPUTE PROCESS     0

DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)=       0
MWORDS.
FIRST DATA SERVER'S MAXIMUM MEMORY=             0 WORDS, CPU=     0.0
SECONDS.

 IF YOU WANT A CORE FILE, SET COREFL=.TRUE. IN $SYSTEM.

The $JOB.F15 file exists in the scratch dir. What is wrong?
-- 
                                Andreas Goeller

---------------------------------------------------------------
   Dr. Andreas Goeller       Institut fuer Physikalische Chemie
                               Friedrich-Schiller-Universitaet
                                       Lessingstr. 10
phone: +49(0)-3641-948352               D-07743 Jena
  fax: +49(0)-3641-948302 (secretary)     Germany
email: [email-masked]
http://www.uni-jena.de/chemie/photo/goeller/goeller.html
---------------------------------------------------------------
   Dr. Andreas Goeller   ehemals Computer Chemie Centrum

email: [email-masked]
http://www.organik.uni-erlangen.de/clark/goeller/goeller.html
---------------------------------------------------------------