MCSCF/work15
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
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-DM2- ORDERING
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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
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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: goeller (- at -) pc04.chemie.uni-jena.de
http://www.uni-jena.de/chemie/photo/goeller/goeller.html
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Dr. Andreas Goeller ehemals Computer Chemie Centrum
email: goeller (- at -) organik.uni-erlangen.de
http://www.organik.uni-erlangen.de/clark/goeller/goeller.html
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