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Alex Granovsky
gran@classic.chem.msu.su

could you please send me the exact input and output file for examination?

Cheers,
Alex



On Wed Mar 13 '13 5:49pm, Pedro Silva wrote
-------------------------------------------
>Dear friends,

>I have just found that the HF energy computed in a specific MP2 job (and printed as "FINAL ENERGY" after the SCF cycles) differs from the E(0) printed in the MP2 output area. How can this happen?

>--------extract of the output -------
>
>
> FINAL ENERGY IS     -745.1406502570 AFTER  60 ITERATIONS
>
>
>
> ......
>
>
>
> ------------------------------------   ------------------------------------
> ADVANCED RHF-MP2 PROPERTIES/GRADIENT   PROGRAM WRITTEN BY ALEX A. GRANOVSKY
> ------------------------------------   ------------------------------------

> RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
>               E(0)=      -745.1432135526
>               E(1)=         0.0
>               E(2)=        -2.6270488920
>             E(MP2)=      -747.7702624446

> ..... DONE WITH MP2 ENERGY .....
>
>
>
>
>
>
>My input is:

> $SYSTEM TIMLIM=60000.0  MWORDS=150 $END
> $CONTRL ecp=read SCFTYP=RHF MAXIT=200 ICHARG=-1 MULT=1
>RUNTYP=optimize nzvar=240  $END
> $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. ETHRSH=5  $END

> $GUESS GUESS=HUCKEL $END
> $CONTRL MPLEVL=2 INTTYP=HONDO  
> itol=30 ICUT=11 d5=1   $END                                                                                  
> $moorth nozero=1 $end                                                      
> $scf dirscf=.t. nconv=7 fdiff=.t. diis=.T.  $end                                          
> $MP2 method=1 cutoff=1d-13 $end  
> $p2p p2p=.t. dlb=.t. $end
>
>
>Thank you for your comments...

>Pedro
>
>
>
>