diff --git a/autosolvate/resp_classes/resptools/resp_gamess.py b/autosolvate/resp_classes/resptools/resp_gamess.py index bcc5aff..ae09eed 100644 --- a/autosolvate/resp_classes/resptools/resp_gamess.py +++ b/autosolvate/resp_classes/resptools/resp_gamess.py @@ -134,6 +134,7 @@ def writeGAMESSInput(self, calculation = 'singlepoint'): # Header for energy minimization. gamess_header['optimize'] = """\ + $SYSTEM MWORDS=128 $END $CONTRL SCFTYP={scf} EXETYP=RUN RUNTYP=OPTIMIZE COORD=UNIQUE $END $CONTRL ICHARG={charge} MULT={multiplicity} $END $CONTRL MOLPLT=.TRUE. UNITS=ANGS NPRINT=8 $END @@ -148,6 +149,7 @@ def writeGAMESSInput(self, calculation = 'singlepoint'): # Header for no optimization case. gamess_header['singlepoint'] = """\ + $SYSTEM MWORDS=128 $END $CONTRL SCFTYP={scf} EXETYP=RUN RUNTYP=ENERGY COORD=UNIQUE $END $CONTRL ICHARG={charge} MULT={multiplicity} $END $CONTRL MOLPLT=.TRUE. UNITS=ANGS NPRINT=8 $END