I have Avogadro and GAMESS. I modeled the sulfuric acid molecule using Avogadro, then I asked it to generate an input for GAMMES to calculate the transitional state (I'm hoping this will get me somehow closer to my computational modeling of real chemistry). But GAMESS says the job finished with an error, and I don't know why.
It's worth noticing Avogadro seems to spell one of the commands wrong, and I have to manually correct it. Avogadro issues the command \$STATTP but GAMESS does not recognize this command, so I change it to \$STSTEP, and it ends with an error, and I try the other keyword possible \$STPT and I also get an error. Here's my 2 inputs and outputs:
This is what happens when I do what you told me, @Mitradip Das:
! File created by the GAMESS Input Deck Generator Plugin for Avogadro $BASIS GBASIS=STO NGAUSS=3 $END $CONTRL SCFTYP=RHF RUNTYP=SADPOINT $END $STATPT OPTTOL=0,0001 NSTEP=20 $END $DATA Title C1 S 16.0 -3.61564 3.32108 0.04978 O 8.0 -4.51377 4.03518 -0.82228 O 8.0 -2.75016 3.96121 1.00661 O 8.0 -2.67033 2.39549 -0.85711 O 8.0 -4.49699 2.21900 0.81326 H 1.0 -5.20320 1.93219 0.19859 H 1.0 -1.81232 2.32072 -0.38885 $END
OUTPUT(showing only the error part, full output can be viewed here (http://pastebin.com/HRh1fS4d)
CONSTANT LIST TOO LONG **** ERROR READING INPUT GROUP $STATPT ***** THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER $STATPT OPTTOL=0,0001 NSTEP=20 $END X THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE: METHOD UPHESS NSTEP NNEG IFOLOW DXMAX RMIN RMAX RLIM RESTAR HESS OPTTOL IHREP HSSEND IFREEZ NPRT NPUN PURIFY ITBMAT MOVIE TRUPD TRMAX TRMIN STPT STSTEP PROJCT IFCART NPRTHS KDIAGH IACTAT IHMCON FHMCON SHMCON TROUBLE INTERPRETING $STATPT OBTAINING INITIAL HESSIAN, HESS=READ ***** ERROR, YOU DID NOT SUPPLY A $HESS GROUP. EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Jul 27 12:23:49 2016 580000 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01% job aborted: