From b023026eb327aa4a110a25fa26d6560ddd520812 Mon Sep 17 00:00:00 2001
From: Rohit Sai Kiran Gadde
 <48002154+rohitsaikiran91@users.noreply.github.com>
Date: Thu, 9 May 2024 16:07:16 -0400
Subject: [PATCH 1/2] Update resp_gamess.py

Added memory command to resp GAMESS
---
 autosolvate/resp_classes/resptools/resp_gamess.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/autosolvate/resp_classes/resptools/resp_gamess.py b/autosolvate/resp_classes/resptools/resp_gamess.py
index ce4aa25..14d332a 100644
--- a/autosolvate/resp_classes/resptools/resp_gamess.py
+++ b/autosolvate/resp_classes/resptools/resp_gamess.py
@@ -123,6 +123,7 @@ 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

From 445d33ba319a1b8c546f546ca1617251de21961f Mon Sep 17 00:00:00 2001
From: Rohit Sai Kiran Gadde
 <48002154+rohitsaikiran91@users.noreply.github.com>
Date: Thu, 9 May 2024 18:47:41 -0400
Subject: [PATCH 2/2] Update resp_gamess.py

Adding memory tag to no optimization case
---
 autosolvate/resp_classes/resptools/resp_gamess.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/autosolvate/resp_classes/resptools/resp_gamess.py b/autosolvate/resp_classes/resptools/resp_gamess.py
index 14d332a..37dccac 100644
--- 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