Mridula Guin
mridula.guin@gmail.com
Regards
Mridula
On Fri Aug 21 '15 4:41pm, Alex Granovsky wrote
----------------------------------------------
>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
>>>>