Alex Granovsky
gran@classic.chem.msu.su
In addition, you can try the following:
1) use DIIS rather than SOSCF.
2) loosen the tolsym value ($moorth group) to 1.0d-9 or so
3) switch gencon off.
All the best,
Alex
On Thu Dec 5 '13 12:53pm, Thomas Pijper wrote
---------------------------------------------
>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
>>