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Re: Abort in MP2 gradients

Thomas Pijper
thomaspijper@hotmail.com


Hi Slawomir,

Perhaps some of the options of the $MOORTH group (i.e., SYMDEN and/or SYMVEC) can resolve this error.


Kind regards,
Thom




On Thu Dec 5 '13 2:52am, Slawomir Janicki wrote
-----------------------------------------------
>I got an abort in MP2 gradient:

> Smallest alpha-alpha delta epsilon is:   0.32335906
>
>
> ------------------------------------   ------------------------------------
> ADVANCED RHF-MP2 PROPERTIES/GRADIENT   PROGRAM WRITTEN BY ALEX A. GRANOVSKY
> ------------------------------------   ------------------------------------
> MP2 TRANSFORMATION CANNOT ASSIGN A DEFINITE ORBITAL SYMMETRY TO MO   56
> JOB ABORTS.  YOU MUST EITHER
>  A) PROVIDE A SYMMETRY ADAPTED MO SET BY GUESS=MOREAD
>  B) ENTER NOSYM=1 TO USE THESE SYMMETRY BROKEN MO-S.

> ADDRESS 0x00664F46 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>What parameters are the most likely culprits?
>The relevant lines from the input file are:

> $CONTRL INTTYP=HONDO ICUT=13 WIDE=.T. $END
> $SYSTEM TIMLIM=5000000 MWORDS=200 KDIAG=0 NOJAC=30 NP=1 $END
> $CONTRL MPLEVL=2 $END
> $SCF NCONV=9 $END
> $MP2 METHOD=1 $END
> $MP2GRD TOL1=1D-18 TOL2=1D-18 $END
> $STATPT METHOD=NR NSTEP=100 OPTTOL=1E-6 TRMIN=1E-6 $END

>The basis set in this calculation is aug-cc-pCVTZ. The error occurred in step 15 of geometry optimization and the gradients were a bit iffy:

>          MAXIMUM GRADIENT =  0.0000051    RMS GRADIENT = 0.0000019
>          SKIPPING HESSIAN UPDATE...
>             ACTUAL ENERGY CHANGE WAS   0.0000000002
>          PREDICTED ENERGY CHANGE WAS  -0.0000000007 RATIO= -0.291
>               NR STEP HAS LENGTH         =   0.000090
>          RADIUS OF STEP TAKEN=   0.00009  CURRENT TRUST RADIUS=   0.30000
>
>
>In a previous calculations the geometry would not converge with the aug-cc-pCVDZ basis set if any of NCONV ICUT TOL1 TOL2 we less tight.

>Slawomir
>


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