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Re^3: Abort in MP2 gradients

Slawomir Janicki
slawomir.janicki@comcast.net


SYMVEC=.T. didn't help. I will try now tightening TOL1 and TOL2 to 1e-21. If that fails I will switch gencon off.

Slawomir

On Thu Dec 5 '13 11:39pm, Alex Granovsky wrote
----------------------------------------------
>Hi Slawomir,

>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
>>>


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