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Re: fatal error in MP2 single point energy calculation

Alex Granovsky
gran@classic.chem.msu.su


Hello Mridula,

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
>


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