Thomas Pijper
thomaspijper@hotmail.com
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
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>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
>