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VTur
turtsma@tversu.ru

I research thermodynamics - enthalpy of formation, bond dissociation energy and so on, but when i compare data obtained with GAUSSIAN and PC GAMESS, i get big distinctions. These distinctions concern molecules containing atoms "O" and "S" and in big measure of themselves atoms.

GAUSSIAN                         PC GAMESS              distinctions in kJ/mol
UB3LYP/6-311++G(3df,3pd)5d 7f    UB3LYP/6-311++G(3df,3pd)5d 7f               
   C     -37.8574713            C     -37.85747078     -0.001355545
   H     -0.502257              H     -0.502256982     -4.85717E-05
   S     -398.1344981           S     -398.1131996     -55.919156
   N     -54.6007234            N     -54.60072336     -9.32052E-05
   O     -75.0909148            O     -75.05276959     -100.1502424

GAUSSIAN                     PC GAMESS              distinctions in kJ/mol
B3LYP/6-311++G(3df,3pd)5d 7f B3LYP/6-311++G(3df,3pd)5d 7f
     
H2     -1.180034             H2     -1.180034112    -0.000293006
N2     -109.5673717          N2     -109.5673704     0.00352027
O2     -150.3794885          O2     -150.3794816     0.018043222

input file

$mpi mxgsum=2000 $end
$system mpisnc=.t. mxbcst=2000 lensnc=2000 $end
$CONTRL UNITS=ANGS COORD=CART NZVAR=0 RUNTYP=OPTIMIZE SCFTYP=UHF ICUT=11
 d5=.t. DFTTYP=B3LYP ICHARG=0 MULT=3 MAXIT=100 INTTYP=HONDO ITOL=30 $END
$system TIMLIM=300000 mwords=220 $end
$d5 d5=.t. f7=.t. g9=.t. $end
$BASIS EXTFIL=.TRUE. GBASIS=BASIS  $end  !   6-311++G(3df,3pd)
$CPHF CPHF=MO $END
$p2p p2p=.t. dlb=.t. $END
$SCF NCONV =6  $END
$STATPT OPTTOL=1.0d-5 NSTEP=100 $END
$DATA
O
DnD  3

O  8.0  0.0  0.0  0.0
$END
      
Basis  6-311++G(3df,3pd) from  EMSL  Basis Set Exchange Library.

Where is my mistake?

VTur