vqz

G09/Small_core/Molecules/v5z/BeH.inp

@@ -0,0 +1,11 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,2
+Be
+H,1,RBEH
+
+RBEH=1.34380733

G09/Small_core/Molecules/v5z/BeH.xyz

@@ -0,0 +1,5 @@
+0,2
+Be
+H,1,RBEH
+
+RBEH=1.34380733

G09/Small_core/Molecules/v5z/Li2.inp

@@ -0,0 +1,11 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,1
+Li
+Li,1,R
+
+R=2.72127987

G09/Small_core/Molecules/v5z/Li2.xyz

@@ -0,0 +1,5 @@
+0,1
+Li
+Li,1,R
+
+R=2.72127987

G09/Small_core/Molecules/v5z/LiH.inp

@@ -0,0 +1,11 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,1
+Li
+H,1,R
+
+R=1.61452972

G09/Small_core/Molecules/v5z/LiH.xyz

@@ -0,0 +1,5 @@
+0,1
+Li
+H,1,R
+
+R=1.61452972

G09/Small_core/Molecules/v5z/Na2.inp

@@ -0,0 +1,11 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,1
+Na
+Na,1,R
+
+R=3.0149584

G09/Small_core/Molecules/v5z/Na2.xyz

@@ -0,0 +1,5 @@
+0,1
+Na
+Na,1,R
+
+R=3.0149584

G09/Small_core/Molecules/v5z/ccsdt_sc_v5z.template

@@ -0,0 +1,6 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+

G09/Small_core/Molecules/v5z/create_ezfio.sh

@@ -0,0 +1,8 @@
+#! /bin/bash
+
+for OUT in $( ls *.out ); do
+  MOL=${OUT%.*}
+  qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out 
+done
+
+

G09/Small_core/Molecules/v5z/create_input.sh

@@ -0,0 +1,17 @@
+#! /bin/bash
+
+if [ $# != 1 ]
+then
+  echo "Please provide template file" 
+fi
+
+if [ $# = 1 ]
+then
+
+  for XYZ in $( ls *.xyz ); do
+    MOL=${XYZ%.*}
+    cat $1 ${MOL}.xyz > ${MOL}.inp
+  done
+
+fi
+

G09/Small_core/Molecules/v5z/run_g09.sh

@@ -0,0 +1,10 @@
+#! /bin/bash
+#SBATCH -p xeonv3 -c 24 -n 1 -N 1
+
+module load g09/d01
+
+for INP in $( ls *.inp ); do
+  MOL=${INP%.*}
+  g09 ${MOL}.inp ${MOL}.out
+done
+