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Re^4: fatal error in MP2 single point energy calculation

Mridula Guin
mridula.guin@gmail.com


Thank You very much sir. That problem is solved.

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
>>>>


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