Ceilidh ... Re^3: fatal error in MP2 single point energy calculation

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Re^3: fatal error in MP2 single point energy calculation

Hello,

I see now your problem is quasi-linear dependence in the atomic
basis set so that SCF did not converge. This is because you are
using the default inttyp=pople. For quasi-linear dependent basis
sets you need to use inttyp=hondo:


 $contrl inttyp=hondo $end

Alternatively you can switch to direct SCF with fastints turned on.

Kind regards,
Alex Granovsky

On Fri Aug 21 '15 8:33am, Mridula Guin wrote
--------------------------------------------
>Hello Sir,
>Adding $mp2 method=1 $end in input also did not help..same error I am getting.The optimized geometry at b3lyp/6-311+G** level is taken as the input for single point energy calculation at mp2 level. I am attaching the input card. Please help.
>
>INPUT CARD> $SYSTEM MWORDS=20 $END

> INPUT CARD> $CONTRL RUNTYP=Energy $END

> INPUT CARD> $CONTRL SCFTYP=RHF $END

> INPUT CARD> $CONTRL MPLEVL=2 $END

> INPUT CARD> $CONTRL ICHARG=0 MULT=1 $END

> INPUT CARD> $MP2 METHOD=1 $END

> INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 $END

> INPUT CARD> $BASIS NDFUNC=1 NPFUNC=1 $END

> INPUT CARD> $BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END

> INPUT CARD> $DATA

> INPUT CARD>Molecule specification

> INPUT CARD>C1

> INPUT CARD>C 6.000000 -1.143280 -0.594757 0.196597

> INPUT CARD>C 6.000000 -1.152605 0.792682 0.339704

> INPUT CARD>C 6.000000 0.061126 1.475167 0.353552

> INPUT CARD>C 6.000000 1.242682 0.751289 0.224215

> INPUT CARD>C 6.000000 1.146244 -0.630423 0.086715

> INPUT CARD>N 7.000000 -0.015574 -1.295520 0.072302

> INPUT CARD>H 1.000000 -2.069023 -1.160357 0.181254

> INPUT CARD>H 1.000000 -2.093418 1.320155 0.437562

> INPUT CARD>H 1.000000 0.086265 2.552942 0.463201

> INPUT CARD>H 1.000000 2.217255 1.221333 0.227128

> INPUT CARD>C 6.000000 2.378662 -1.484504 -0.058410

> INPUT CARD>O 8.000000 3.498216 -1.032317 -0.064250

> INPUT CARD>O 8.000000 2.126198 -2.790604 -0.180695

> INPUT CARD>H 1.000000 1.152923 -2.893291 -0.145899

> INPUT CARD>O 8.000000 5.949863 -2.674382 -0.346525

> INPUT CARD>H 1.000000 5.569819 -3.554410 -0.420845

> INPUT CARD>H 1.000000 5.182662 -2.089737 -0.250964

> INPUT CARD> $END
>On Thu Aug 20 '15 7:06pm, Alex Granovsky wrote
>----------------------------------------------
>>Hello Mridula,

>>add

 $mp2 method=1 $end

>>to your input.

>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Thu Aug 20 '15 10:56am, Mridula Guin wrote
>>---------------------------------------------
>>>Hello, everybody
>>>I am getting error during MP2 Single point energy calculation of a dimer. The program terminated abnormally showing the following error. Please Help me.

>>>ADDRESS 0x00510947 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
>>>
>>>
>>>
>>> CPU TIME: STEP = 0.00 , TOTAL = 143.9 SECONDS ( 2.4 MIN)

>>> WALL CLOCK TIME: STEP = 0.00 , TOTAL = 126.2 SECONDS ( 2.1 MIN)

>>> CPU UTILIZATION: STEP = 0.00%, TOTAL = 114.02%
>>>
>>>
>>>My input cards are as follows
>>>INPUT CARD> $SYSTEM MWORDS=20 $END

>>> INPUT CARD> $CONTRL RUNTYP=Energy $END

>>> INPUT CARD> $CONTRL SCFTYP=RHF $END

>>> INPUT CARD> $CONTRL MPLEVL=2 $END

>>> INPUT CARD> $CONTRL ICHARG=0 MULT=1 $END

>>> INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 $END

>>> INPUT CARD> $BASIS NDFUNC=1 NPFUNC=1 $END

>>> INPUT CARD> $BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END

>>> INPUT CARD> $DATA

>>>Thanks and regards
>>>