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Alex Granovsky
gran@classic.chem.msu.su

>I knew I was doing something stupid. I should have known the first line specified the space group - normally I use ABINIT (very good for crystals), which automatically derives space groups, so I wasn't thinking along those lines. Would using the wrong space group have caused the error I got?

>I'd expect a wrong space group to throw the results, but I didn't realize it could make getting any results impossible. I'm still unclear as to why the error appeared in the coordinates for the Oxygen, as opposed to the Hydrogen. From the error message, it seems as if the program stopped before any geometry was specified. If this were caused by a wrong space group, wouldn't it take until the second set of coordinates for the program to realize the space group didn't match?

Actually the problem was as follows.
The name that you used for your molecular system - "OH" - was put
in the wrong place - where it was interpreted as the name of the
spatial group Oh - the symmetry group of cube. Any symmetry input
except C1 group requires extra line in the input file - the line
can be empty, otherwise, it is interpreted as the specification
of the "custom orientation" frame. Thus, your entire input was
parsed incorrectly because there was actually this extra line
in your input... but rather atomic coordinates!

Hope this helps to understand what happened with your input...

regards,
Alex Granovsky

>Thanks all for your help and patience,

>Ned
>
>
>On Wed Sep 2 '09 10:54am, Igor Polyakov wrote
>---------------------------------------------
>>Hello,

>>The error is in  the data group - first of all i do not think that Oh point group is a way to go here, really.
>>I would suggest you to stay close to the manual:

>>          For linear molecules, choose either CNV or DNH, and enter
>>          NAXIS as 4.  Enter atoms as DNH with NAXIS=2.  If the
>>          electronic state of either is degenerate, check the note
>>          about the effect of symmetry in the electronic state
>>          in the SCF section of REFS.DOC.
>>
>>Actually using something like:
>> $DATA

>> CNV 4

>> O   8.0   0.00000   0.00000   0.00000
>> H   1.0   0.00000   0.00000   0.95800
>> $END

>>works.

>>But then i got:  *** ERROR *** PCM COMPUTATIONS ARE NOT POSSIBLE FOR
>>      SCFTYP=UHF, ROHF, OR GVB RUNS
>>      RHF GUGA/ALDET CI RUNS,
>>      SEMI-EMPIRICAL RUNS, OR
>>      ANALYTIC HESSIAN RUNS.
>>Do not not though if it is available in the latest version, because the check i conducted was with the old version of PC GAMESS.

>>Best luck, Igor.

>>On Tue Sep 1 '09 8:54pm, Ned Lieb wrote
>>---------------------------------------
>>>Hello, all

>>>While doing energy calculations on the water-solvated hydroxide ion, I got an error implying that my atomic coordinates were somehow invalid. I don't use Firefly much, so I'm sure what I did was stupid and/or easily correctible. Nevertheless, I can't find any documentation on the subject, so I'd appreciate some help. Here is the original input file:

>>> $CONTRL ICHARG=-1 MULT=1 SCFTYP=RHF RUNTYP=ENERGY LOCAL=NONE
>>>         COORD=CART UNITS=ANGS NZVAR=0 MAXIT=100 NPRINT=7 NOSYM=0
>>>         PLTORB=.TRUE. EXETYP=RUN IREST=0
>>> $END
>>> $SYSTEM TIMLIM=999 MEMORY=10000000 $END
>>> $STATPT OPTTOL=1.0E-3 NSTEP=100 METHOD=QA HESS=GUESS $END
>>> $SCF SHIFT=.FALSE. DAMP=.TRUE. RSTRCT=.FALSE. NCONV=5 $END
>>> $BASIS GBASIS=PM3 $END
>>> $GUESS GUESS=HUCKEL $END
>>> $DATA
>>>*** les (x86)\Facio1181\GeomDiff_Samples\GamessPM3_Hydroxide.pdb ***
>>>OH
>>>  O   8.0       0.000000   0.000000   0.000000
>>>  H   1.0       0.000000   0.000000   0.958000
>>> $END
>>> $PCM SOLVNT=WATER
>>> $END

>>>And here is the error message (from my output):

>>> THE POINT GROUP OF THE MOLECULE IS OH      
>>> THE ORDER OF THE PRINCIPAL AXIS IS     0
>>> **** ERROR READING VARIABLE X0       CHECK COLUMN  3
>>>   O   8.0       0.000000   0.000000   0.000000                                  
>>> ....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8

>>> WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!
>>> PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES!
>>>
>>>
>>>
>>> EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 13:32:49 LT   1-SEP-2009
>>>           0 WORDS OF    DYNAMIC MEMORY USED
>>>
>>>
>>>Thanks in advance for the help