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Pedro Silva
pedros@ufp.edu.pt

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