Merge pull request #49 from Liu-group/resp_memory_issue

Update resp_gamess.py
Liu-group · Aug 9, 2024 · 42830ea · 42830ea
2 parents c8a819a + 445d33b
commit 42830ea
Showing 1 changed file with 2 additions and 0 deletions.
diff --git 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