Merge branch 'master' of https://github.com/pfloos/srDFT_G2

2019-03-25 23:19:59 +01:00 · 2019-03-25 23:19:59 +01:00 · 41f262e07d
commit 41f262e07d
parent 80a8d2b5e4 77785bc060
61 changed files with 80 additions and 66 deletions
--- a/Ref/Molecules/g09/BeH.inp
+++ b/Ref/Molecules/g09/BeH.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/C2H2.inp
+++ b/Ref/Molecules/g09/C2H2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/C2H4.inp
+++ b/Ref/Molecules/g09/C2H4.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/C2H6.inp
+++ b/Ref/Molecules/g09/C2H6.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CH.inp
+++ b/Ref/Molecules/g09/CH.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CH2_1A1.inp
+++ b/Ref/Molecules/g09/CH2_1A1.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CH2_3B1.inp
+++ b/Ref/Molecules/g09/CH2_3B1.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CH3.inp
+++ b/Ref/Molecules/g09/CH3.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CH3Cl.inp
+++ b/Ref/Molecules/g09/CH3Cl.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CH3SH.inp
+++ b/Ref/Molecules/g09/CH3SH.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CH4.inp
+++ b/Ref/Molecules/g09/CH4.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CH4O.inp
+++ b/Ref/Molecules/g09/CH4O.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CN.inp
+++ b/Ref/Molecules/g09/CN.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CO.inp
+++ b/Ref/Molecules/g09/CO.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CO2.inp
+++ b/Ref/Molecules/g09/CO2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/CS.inp
+++ b/Ref/Molecules/g09/CS.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/Cl2.inp
+++ b/Ref/Molecules/g09/Cl2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/ClF.inp
+++ b/Ref/Molecules/g09/ClF.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/ClO.inp
+++ b/Ref/Molecules/g09/ClO.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/F2.inp
+++ b/Ref/Molecules/g09/F2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/H2CO.inp
+++ b/Ref/Molecules/g09/H2CO.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/H2O.inp
+++ b/Ref/Molecules/g09/H2O.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/H2O2.inp
+++ b/Ref/Molecules/g09/H2O2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/H2S.inp
+++ b/Ref/Molecules/g09/H2S.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/H3COH.inp
+++ b/Ref/Molecules/g09/H3COH.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/H3CSH.inp
+++ b/Ref/Molecules/g09/H3CSH.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/HCN.inp
+++ b/Ref/Molecules/g09/HCN.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/HCO.inp
+++ b/Ref/Molecules/g09/HCO.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/HCl.inp
+++ b/Ref/Molecules/g09/HCl.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/HF.inp
+++ b/Ref/Molecules/g09/HF.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/HOCl.inp
+++ b/Ref/Molecules/g09/HOCl.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/Li2.inp
+++ b/Ref/Molecules/g09/Li2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/LiF.inp
+++ b/Ref/Molecules/g09/LiF.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/LiH.inp
+++ b/Ref/Molecules/g09/LiH.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/N2.inp
+++ b/Ref/Molecules/g09/N2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/N2H4.inp
+++ b/Ref/Molecules/g09/N2H4.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/NH.inp
+++ b/Ref/Molecules/g09/NH.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/NH2.inp
+++ b/Ref/Molecules/g09/NH2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/NH3.inp
+++ b/Ref/Molecules/g09/NH3.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/NO.inp
+++ b/Ref/Molecules/g09/NO.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/Na2.inp
+++ b/Ref/Molecules/g09/Na2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/NaCl.inp
+++ b/Ref/Molecules/g09/NaCl.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/O2.inp
+++ b/Ref/Molecules/g09/O2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/OH.inp
+++ b/Ref/Molecules/g09/OH.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/P2.inp
+++ b/Ref/Molecules/g09/P2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/PH2.inp
+++ b/Ref/Molecules/g09/PH2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/PH3.inp
+++ b/Ref/Molecules/g09/PH3.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/S2.inp
+++ b/Ref/Molecules/g09/S2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/SO.inp
+++ b/Ref/Molecules/g09/SO.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/SO2.inp
+++ b/Ref/Molecules/g09/SO2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/Si2.inp
+++ b/Ref/Molecules/g09/Si2.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/Si2H6.inp
+++ b/Ref/Molecules/g09/Si2H6.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/SiH2_1A1.inp
+++ b/Ref/Molecules/g09/SiH2_1A1.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/SiH2_3B1.inp
+++ b/Ref/Molecules/g09/SiH2_3B1.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/SiH3.inp
+++ b/Ref/Molecules/g09/SiH3.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/SiH4.inp
+++ b/Ref/Molecules/g09/SiH4.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/SiO.inp
+++ b/Ref/Molecules/g09/SiO.inp
@ -1,4 +1,4 @@
-#p CCSD(T) cc-pVDZ 
+#p CCSD(T) cc-pVDZ pop=full gfprint

 G2

--- a/Ref/Molecules/g09/ccsdt_fc.template
+++ b/Ref/Molecules/g09/ccsdt_fc.template
@ -1,4 +0,0 @@
-#p CCSD(T) cc-pVDZ 
-
-G2
-
--- a/Ref/Molecules/g09/ccsdt_fc_vdz.template
+++ b/Ref/Molecules/g09/ccsdt_fc_vdz.template
@ -0,0 +1,4 @@
+#p CCSD(T) cc-pVDZ pop=full gfprint
+
+G2
+
--- a/Ref/Molecules/g09/create_input.sh
+++ b/Ref/Molecules/g09/create_input.sh
@ -1,9 +1,17 @@
 #! /bin/bash

-BASIS=$1
+if [ $# != 1 ]
+then
+  echo "Please provide template file" 
+fi

-for XYZ in $( ls *.xyz ); do
-  MOL=${XYZ%.*}
-  cat ccsdt_fc.template ${MOL}.xyz > ${MOL}.inp
-done
+if [ $# = 1 ]
+then
+
+  for XYZ in $( ls *.xyz ); do
+    MOL=${XYZ%.*}
+    cat $1 ${MOL}.xyz > ${MOL}.inp
+  done
+
+fi

--- a/Ref/Molecules/g09/run_g09.sh
+++ b/Ref/Molecules/g09/run_g09.sh
@ -0,0 +1,6 @@
+#! /bin/bash
+
+for INP in $( ls *.inp ); do
+  g09 ${INP}.inp ${INP}.out
+done
+