Alex Granovsky
gran@classic.chem.msu.su
add
$mp2 method=1 $end
to your input.
Kind regards,
Alex Granovsky
On Thu Aug 20 '15 10:56am, Mridula Guin wrote
---------------------------------------------
>Hello, everybody
>I am getting error during MP2 Single point energy calculation of a dimer. The program terminated abnormally showing the following error. Please Help me.
>ADDRESS 0x00510947 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
>
>
>
> CPU TIME: STEP = 0.00 , TOTAL = 143.9 SECONDS ( 2.4 MIN)
> WALL CLOCK TIME: STEP = 0.00 , TOTAL = 126.2 SECONDS ( 2.1 MIN)
> CPU UTILIZATION: STEP = 0.00%, TOTAL = 114.02%
>
>
>My input cards are as follows
>INPUT CARD> $SYSTEM MWORDS=20 $END
> INPUT CARD> $CONTRL RUNTYP=Energy $END
> INPUT CARD> $CONTRL SCFTYP=RHF $END
> INPUT CARD> $CONTRL MPLEVL=2 $END
> INPUT CARD> $CONTRL ICHARG=0 MULT=1 $END
> INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 $END
> INPUT CARD> $BASIS NDFUNC=1 NPFUNC=1 $END
> INPUT CARD> $BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END
> INPUT CARD> $DATA
>Thanks and regards
>