PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

you cannot use $FORCE DECOMP=.t. $END working in cartesian coordinates.
You must provide nonzero nzvar and specify z-matrix.

Regards,
Alex Granovsky


On Wed Sep 10 '08, Denis Zavelev wrote
--------------------------------------
>I'm trying to compute thermochemistry of some small molecules (namely CO, CO2 and O2) in order to estimate thermochemistry of the reaction studied.
>It doesn't matter what to give in input file: non-optimized geometry, optimized geometry without $HESS or with it - I am getting the following:
>=========
>*** ERROR *** ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN.
>RECORD NUMBER   49 OF LENGTH         0 DOES NOT EXIST.
>CHECK -PROG.DOC- FOR A LIST OF DIRECT ACCESS FILE CONTENTS
>=========
>
>
>Here's input file (for one of the attempts):
>=========
> $CONTRL RUNTYP=OPTIMIZE ECP=SBKJC COORD=CART DFTTYP=B3LYP NOSYM=1
> MAXIT=300 SCFTYP=RHF MULT=1 $END
> $SYSTEM TIMLIM=30000 MWORDS=40 $END
> $BASIS GBASIS=SBKJC $END
> $SCF DAMP=.t. SHIFT=.t. NCONV=6 $END
> $STATPT NSTEP=500 HSSEND=.t. OPTTOL=0.00001 $END
> $ELFLDG IEFLD=2 $END
> $ELDENS IEDEN=1 $END
> $FORCE TEMP=453 PRTSCN=.t. DECOMP=.t. $END
> $DATA
> CO
>C1
>CARBON      6.0     -1.225552804        -2.699077973         0.189065492
>OXYGEN      8.0      0.201717658        -2.610859894         0.193139549
> $END
>=========

>What am I doing wrong?