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Re^2: Abort in MP2 gradients

Slawomir Janicki
slawomir.janicki@comcast.net


Yes, I am using D5=.T. Also, DIIS=.T. and SOSCF=.F.

I am testing:
$MOORTH SYMVEC=.T. $END

It seems that the MP2 gradients are still not accurate enough, so I may have to further tighten TOL1 and TOL2 as well.

Slawomir

On Fri Dec 6 '13 5:25pm, Alex Granovsky wrote
---------------------------------------------
>Hi Slawomir,

>sorry for asking, are you using D5=.t. keyword? You need to use it with this basis and this option is not listed below.

>All the best,
>Alex
>
>
>
>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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