Mridula Guin
mridula.guin@gmail.com
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
>>