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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:

http://pastebin.com/TabWC9wr

This is what happens when I do what you told me, @Mitradip Das:

INPUT

!   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:
| improve this question | |
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  • 2
    $\begingroup$ In general, this is not the right place to ask these questions since they are entirely about the software you use. You should also try to work through at least the first few examples in the manual. Starting to learn a program with a saddle point optimisation is a very bad choice, since they really need some understanding of the program first. The error you get is problematic because it points you to the wrong position. Try opttol=0.001. You might also need to tell the program how to obtain the hessian. $\endgroup$ – Martin - マーチン♦ Jul 27 '16 at 15:45
  • $\begingroup$ If the input geometry is not close to a transition state (which one? what do you want to find?), you might not get any conversion. Try running a single point calculation first. Don't rely on the avogadro input generator, it makes mistakes. Understand the keywords you are using and structure your input file accordingly. Leave comments in your input explaining what you are actually trying to achieve. Gamess is difficult to learn and even if your calculation runs without error, you might not get any meaningful results. $\endgroup$ – Martin - マーチン♦ Jul 27 '16 at 15:50
  • $\begingroup$ I see. It is not a very intuitive program to use. even the command line to invoke it is verbose. $\endgroup$ – FinnTheHuman Jul 27 '16 at 16:19
  • $\begingroup$ You're asking it to do a transition state calculation (RUNTYP=SADPOINT ) which doesn't make sense. A transition state occurs between two different structures, such as between reactants and product or when ammonia goes through its umbrella. Try an equilibrium run with RUNTYP=OPTIMIZE instead. This should get you going. If you are having difficulty I will generate an input file for you. It is well worth persevering. $\endgroup$ – user1945827 Oct 31 '17 at 12:05
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For GAMESS, the command is not $\$STATTP$, but it is $\$STATPT$. Also, please change the commas to dot, otherwise it considers it to be a part of the number.

Please refer to the GAMESS manual for better understanding. The link is: www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf

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  • $\begingroup$ I don't think I'm able to use that software. Oh well. $\endgroup$ – FinnTheHuman Jul 27 '16 at 16:20
  • $\begingroup$ Man you have given OPTTOL as 0,0001. Make it 0.0001. It will work. Let me know if it works. $\endgroup$ – Mitradip Das Jul 28 '16 at 18:03

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