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Re: How to reduce memory constraints for DFT calculations of say 5th row above elements...?

Alex Granovsky
gran@classic.chem.msu.su


Hello,

and what is the exact error message? It would be just fine if you
could provide sample input and output files.  

Kind regards,
Alex Granovsky


On Mon Apr 21 '14 8:40am, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Sir,
>I am trying to run DFT calculations for 5th row and beyond elements on my i3 processor laptop with 2GB RAM. I am using SBKJCs for the same. But I am continuously getting the memory errors. Please suggest me how to go about this situation. I am using the following commands:

> $SYSTEM MEMORY=194459319 aoints=dist TIMLIM=5295600 KDIAG=0 $END
> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 RUNTYP=HESSIAN SCFTYP=RHF $END
> $CONTRL DFTTYP=B3LYP COORD=UNIQUE NZVAR=126 $END
> $CONTRL MAXIT=10000 MOLPLT=.t. PLTORB=.t. ECP=SBKJC $END
> $CONTRL EXETYP=CHECK $END
> $BASIS GBASIS=SBKJC $END
> $STATPT opttol=10E-7 NSTEP=200 Method=GDIIS $END
> $SMP HTTFIX=.f. $END
> $p2p p2p=.t. mxbuf=2048 dlb=.t. $END
> $SCF dirscf=.t. fdiff= .f. diis=.t. $END  
> $DFT HFX(1)=0.15 LMAX=41 NRAD=99 $end
> $ZMAT DLC=.t. AUTO=.t. $END
> $SCF NCONV=7 $END

>Regards,


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