Update resp_gamess.py

Adding memory tag to no optimization case
Liu-group · May 9, 2024 · 445d33b · 445d33b
1 parent b023026
commit 445d33b
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/autosolvate/resp_classes/resptools/resp_gamess.py b/autosolvate/resp_classes/resptools/resp_gamess.py
@@ -137,6 +137,7 @@ 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