Dear Mridusmita Buragohain

Would you please share your input file? This error may be due to a number of formatting errors both on the $BASIS group , on the specification of the basis set itself, or on the definition of the system's geometry in the $data group. The error message alone does not allow one to diagnose your problem, although I would suspect that your problem may be not having the atomic charges specified in the $data group.

Dear Buragohain,

This type of error is due to numerical mistake occur during the charge on the system. Just check once the given charge on the system is specify correctly or not. If charge is correct then check the multiplicity which may be the reason for this type of error.

Dear Filipe Teixeira,

Below is the input that I was trying to optimize.

!Fe complex

$CONTRL SCFTYP=RHF DFTTYP=B3LYP RUNTYP=OPTIMIZE COORD=CART MAXIT=200 $END

$CONTRL MOLPLT=.TRUE. PLTORB=.TRUE. NPRINT=9 MULT=1 $END

$SYSTEM MWORDS=100 $END

$statpt nstep=500 opttol=0.0005 $end

$BASIS basnam(1)=metal,ligH,ligH,ligH,ligH,ligH,ligH $END

$GUESS GUESS=HUCKEL $END

$DFT DFTTYP=B3LYP $END

$DATA

Fe complex... optimization

C1

Fe 26.0 -0.5270432 0.7905648 0.0000000

H 1.0 0.5088693 2.0627381 0.0000000

H 1.0 -1.7992165 1.5720427 0.0000000

H 1.0 0.0545217 -0.5906519 0.0000000

H 1.0 -0.6158272 1.5263532 1.0652066

H 1.0 -1.3417030 0.1741714 -0.8060272

H 1.0 0.3578615 0.8563841 -0.7506053

$END

$metal

n31 6

$end

$ligH

n31 4

$end

!**********************End********************

Surprisingly, if the keyword coord=cart is removed, the input is executed normally. Though, I cannot understand the reason. Please share if you have any opinion on that.

Dear Ravi Kumar,

I understand your point and I have handled that type of error before. You may see the input in my answer above and find that the charge and multiplicity are properly defined.

Dear Mridusmita Buragohain,

The INPUT.DOC of the manual states that the features BASNAM and EXTFIL may only be used with COORD=UNIQUE or HINT, hence the error when attempting to use it with COORD=CART.

Although for the end user using COORD=UNIQUE and C1 symmetry is the same as using coord=Cart, but the program flow is a little bit different and not every feature is implemented for all modes.

Interestingly enough, the warning concerning the limited scope of BASNAM is placed before the entry. This is not uncommon in the GAMESS manual.

All the best,

Filipe

Dear Filipe Teixeira,

Your answer has cleared my queries. Thank you very much for that.

You're welcome.

Good luck with your future research.