Dear all,
I'm trying to make a Morokuma analysis with Gamess and always fall on the same error I could not solve: "total number of electrons in super molecule is not equal to the sum of those in monomers". I tried to change basis set (avoiding diffuse orbitals, working with RHF only as recommended in documentation) but couldn't solve this issue despite the many tries I made (changing guess with HCORE or HUCKEL for example). Whereas a same calculation with a dimer of H2O works perfectly. Could you point me to the error I could have made in input file or understanding of the method ? Thank you by advance for your answers.
Input:
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$CONTRL SCFTYP=RHF RUNTYP=EDA MAXIT=30 MULT=1 $END
$MOROKM iatm(1)=5 $END
$SYSTEM TIMLIM=525600 MEMORY=100000000 PARALL=.TRUE. $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$GUESS GUESS=HCORE $END
$DATA
Title
C1
C -0.00000 0.18422 0.00000
Cl 1.83992 0.36967 0.00000
H -0.25892 -0.36094 0.89884
H -0.41171 1.18450 0.00000
H -0.25892 -0.36094 -0.89884
B 2.53380 -1.59367 0.00000
H 3.71632 -1.38623 0.00000
H 2.06485 -2.00935 -1.02102
H 2.06485 -2.00935 1.02102
$END
################
error in ouput via screenshot in .png.
SPECIFICATION: MAC OS X YOSEMITE 10.10.5, Gamess version : 1.2.1
I found the issue as it was such an evidence that I didn't check for this latter: number of electrons for each atoms. I forgot to put it just after the name and just before the coordinates. Hope this question could help someone in the future.
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