From 0656d97177a6c2aa22fd2ecc449234a82d12b335 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Tue, 26 Mar 2019 15:58:26 +0100 Subject: [PATCH] updated Input_G1 --- Ref/Inputs_G1/{Al.xyz => Al.g09_zmat} | 0 Ref/Inputs_G1/{B.xyz => B.g09_zmat} | 0 Ref/Inputs_G1/{Be.xyz => Be.g09_zmat} | 0 Ref/Inputs_G1/{BeH.xyz => BeH.g09_zmat} | 0 Ref/Inputs_G1/{C.xyz => C.g09_zmat} | 0 Ref/Inputs_G1/C2H2 | 9 -- Ref/Inputs_G1/{C2H2.xyz => C2H2.g09_zmat} | 0 Ref/Inputs_G1/{C2H4.xyz => C2H4.g09_zmat} | 0 Ref/Inputs_G1/{C2H6.xyz => C2H6.g09_zmat} | 0 Ref/Inputs_G1/{CH.xyz => CH.g09_zmat} | 0 .../{CH2_1A1.xyz => CH2_1A1.g09_zmat} | 0 .../{CH2_3B1.xyz => CH2_3B1.g09_zmat} | 0 Ref/Inputs_G1/{CH3.xyz => CH3.g09_zmat} | 0 Ref/Inputs_G1/{CH3Cl.xyz => CH3Cl.g09_zmat} | 0 Ref/Inputs_G1/CH4.g09_zmat | 8 ++ Ref/Inputs_G1/CH4.xyz | 13 ++- Ref/Inputs_G1/{CN.xyz => CN.g09_zmat} | 0 Ref/Inputs_G1/{CO.xyz => CO.g09_zmat} | 0 Ref/Inputs_G1/{CO2.xyz => CO2.g09_zmat} | 0 Ref/Inputs_G1/{CS.xyz => CS.g09_zmat} | 0 Ref/Inputs_G1/{Cl.xyz => Cl.g09_zmat} | 0 Ref/Inputs_G1/{Cl2.xyz => Cl2.g09_zmat} | 0 Ref/Inputs_G1/{ClF.xyz => ClF.g09_zmat} | 0 Ref/Inputs_G1/{ClO.xyz => ClO.g09_zmat} | 0 Ref/Inputs_G1/{F.xyz => F.g09_zmat} | 0 Ref/Inputs_G1/{F2.xyz => F2.g09_zmat} | 0 Ref/Inputs_G1/{H.xyz => H.g09_zmat} | 0 Ref/Inputs_G1/{H2CO.xyz => H2CO.g09_zmat} | 0 Ref/Inputs_G1/{H2O.xyz => H2O.g09_zmat} | 0 Ref/Inputs_G1/{H2O2.xyz => H2O2.g09_zmat} | 0 Ref/Inputs_G1/{H2S.xyz => H2S.g09_zmat} | 0 Ref/Inputs_G1/{H3COH.xyz => H3COH.g09_zmat} | 0 Ref/Inputs_G1/{H3CSH.xyz => H3CSH.g09_zmat} | 0 Ref/Inputs_G1/{HCN.xyz => HCN.g09_zmat} | 0 Ref/Inputs_G1/{HCO.xyz => HCO.g09_zmat} | 0 Ref/Inputs_G1/{HCl.xyz => HCl.g09_zmat} | 0 Ref/Inputs_G1/{HF.xyz => HF.g09_zmat} | 0 Ref/Inputs_G1/{HOCl.xyz => HOCl.g09_zmat} | 0 Ref/Inputs_G1/{Li.xyz => Li.g09_zmat} | 0 Ref/Inputs_G1/{Li2.xyz => Li2.g09_zmat} | 0 Ref/Inputs_G1/{LiF.xyz => LiF.g09_zmat} | 0 Ref/Inputs_G1/{LiH.xyz => LiH.g09_zmat} | 0 Ref/Inputs_G1/{Mg.xyz => Mg.g09_zmat} | 0 Ref/Inputs_G1/{N.xyz => N.g09_zmat} | 0 Ref/Inputs_G1/{N2.xyz => N2.g09_zmat} | 0 Ref/Inputs_G1/{N2H4 => N2H4.g09_zmat} | 0 Ref/Inputs_G1/N2H4.xyz | 15 --- Ref/Inputs_G1/{NH.xyz => NH.g09_zmat} | 0 Ref/Inputs_G1/{NH2.xyz => NH2.g09_zmat} | 0 Ref/Inputs_G1/{NH3.xyz => NH3.g09_zmat} | 0 Ref/Inputs_G1/{NO.xyz => NO.g09_zmat} | 0 Ref/Inputs_G1/{Na.xyz => Na.g09_zmat} | 0 Ref/Inputs_G1/{Na2.xyz => Na2.g09_zmat} | 0 Ref/Inputs_G1/{NaCl.xyz => NaCl.g09_zmat} | 0 Ref/Inputs_G1/{O.xyz => O.g09_zmat} | 0 Ref/Inputs_G1/{O2.xyz => O2.g09_zmat} | 0 Ref/Inputs_G1/{OH.xyz => OH.g09_zmat} | 0 Ref/Inputs_G1/{P.xyz => P.g09_zmat} | 0 Ref/Inputs_G1/{P2.xyz => P2.g09_zmat} | 0 Ref/Inputs_G1/{PH2.xyz => PH2.g09_zmat} | 0 Ref/Inputs_G1/PH2.zmt | 7 ++ Ref/Inputs_G1/{PH3.xyz => PH3.g09_zmat} | 0 Ref/Inputs_G1/{S.xyz => S.g09_zmat} | 0 Ref/Inputs_G1/{S2.xyz => S2.g09_zmat} | 0 Ref/Inputs_G1/{SO.xyz => SO.g09_zmat} | 0 Ref/Inputs_G1/{SO2.xyz => SO2.g09_zmat} | 0 Ref/Inputs_G1/{Si.xyz => Si.g09_zmat} | 0 Ref/Inputs_G1/{Si2.xyz => Si2.g09_zmat} | 0 Ref/Inputs_G1/{Si2H6.xyz => Si2H6.g09_zmat} | 0 .../{SiH2_1A1.xyz => SiH2_1A1.g09_zmat} | 0 .../{SiH2_3B1.xyz => SiH2_3B1.g09_zmat} | 0 Ref/Inputs_G1/{SiH3.xyz => SiH3.g09_zmat} | 0 Ref/Inputs_G1/{SiH4.xyz => SiH4.g09_zmat} | 0 Ref/Inputs_G1/{SiO.xyz => SiO.g09_zmat} | 0 Ref/Inputs_G1/atomization_energies | 1 + Ref/Inputs_G1/qp_create_ezfio_from_g09_zmat | 91 ++++++++++++------- Ref/Inputs_G1/test | 16 ---- 77 files changed, 78 insertions(+), 82 deletions(-) rename Ref/Inputs_G1/{Al.xyz => Al.g09_zmat} (100%) rename Ref/Inputs_G1/{B.xyz => B.g09_zmat} (100%) rename Ref/Inputs_G1/{Be.xyz => Be.g09_zmat} (100%) rename Ref/Inputs_G1/{BeH.xyz => BeH.g09_zmat} (100%) rename Ref/Inputs_G1/{C.xyz => C.g09_zmat} (100%) delete mode 100644 Ref/Inputs_G1/C2H2 rename Ref/Inputs_G1/{C2H2.xyz => C2H2.g09_zmat} (100%) rename Ref/Inputs_G1/{C2H4.xyz => C2H4.g09_zmat} (100%) rename Ref/Inputs_G1/{C2H6.xyz => C2H6.g09_zmat} (100%) rename Ref/Inputs_G1/{CH.xyz => CH.g09_zmat} (100%) rename Ref/Inputs_G1/{CH2_1A1.xyz => CH2_1A1.g09_zmat} (100%) rename Ref/Inputs_G1/{CH2_3B1.xyz => CH2_3B1.g09_zmat} (100%) rename Ref/Inputs_G1/{CH3.xyz => CH3.g09_zmat} (100%) rename Ref/Inputs_G1/{CH3Cl.xyz => CH3Cl.g09_zmat} (100%) create mode 100644 Ref/Inputs_G1/CH4.g09_zmat rename Ref/Inputs_G1/{CN.xyz => CN.g09_zmat} (100%) rename Ref/Inputs_G1/{CO.xyz => CO.g09_zmat} (100%) rename Ref/Inputs_G1/{CO2.xyz => CO2.g09_zmat} (100%) rename Ref/Inputs_G1/{CS.xyz => CS.g09_zmat} (100%) rename Ref/Inputs_G1/{Cl.xyz => Cl.g09_zmat} (100%) rename Ref/Inputs_G1/{Cl2.xyz => Cl2.g09_zmat} (100%) rename Ref/Inputs_G1/{ClF.xyz => ClF.g09_zmat} (100%) rename Ref/Inputs_G1/{ClO.xyz => ClO.g09_zmat} (100%) rename Ref/Inputs_G1/{F.xyz => F.g09_zmat} (100%) rename Ref/Inputs_G1/{F2.xyz => F2.g09_zmat} (100%) rename Ref/Inputs_G1/{H.xyz => H.g09_zmat} (100%) rename Ref/Inputs_G1/{H2CO.xyz => H2CO.g09_zmat} (100%) rename Ref/Inputs_G1/{H2O.xyz => H2O.g09_zmat} (100%) rename Ref/Inputs_G1/{H2O2.xyz => H2O2.g09_zmat} (100%) rename Ref/Inputs_G1/{H2S.xyz => H2S.g09_zmat} (100%) rename Ref/Inputs_G1/{H3COH.xyz => H3COH.g09_zmat} (100%) rename Ref/Inputs_G1/{H3CSH.xyz => H3CSH.g09_zmat} (100%) rename Ref/Inputs_G1/{HCN.xyz => HCN.g09_zmat} (100%) rename Ref/Inputs_G1/{HCO.xyz => HCO.g09_zmat} (100%) rename Ref/Inputs_G1/{HCl.xyz => HCl.g09_zmat} (100%) rename Ref/Inputs_G1/{HF.xyz => HF.g09_zmat} (100%) rename Ref/Inputs_G1/{HOCl.xyz => HOCl.g09_zmat} (100%) rename Ref/Inputs_G1/{Li.xyz => Li.g09_zmat} (100%) rename Ref/Inputs_G1/{Li2.xyz => Li2.g09_zmat} (100%) rename Ref/Inputs_G1/{LiF.xyz => LiF.g09_zmat} (100%) rename Ref/Inputs_G1/{LiH.xyz => LiH.g09_zmat} (100%) rename Ref/Inputs_G1/{Mg.xyz => Mg.g09_zmat} (100%) rename Ref/Inputs_G1/{N.xyz => N.g09_zmat} (100%) rename Ref/Inputs_G1/{N2.xyz => N2.g09_zmat} (100%) rename Ref/Inputs_G1/{N2H4 => N2H4.g09_zmat} (100%) delete mode 100644 Ref/Inputs_G1/N2H4.xyz rename Ref/Inputs_G1/{NH.xyz => NH.g09_zmat} (100%) rename Ref/Inputs_G1/{NH2.xyz => NH2.g09_zmat} (100%) rename Ref/Inputs_G1/{NH3.xyz => NH3.g09_zmat} (100%) rename Ref/Inputs_G1/{NO.xyz => NO.g09_zmat} (100%) rename Ref/Inputs_G1/{Na.xyz => Na.g09_zmat} (100%) rename Ref/Inputs_G1/{Na2.xyz => Na2.g09_zmat} (100%) rename Ref/Inputs_G1/{NaCl.xyz => NaCl.g09_zmat} (100%) rename Ref/Inputs_G1/{O.xyz => O.g09_zmat} (100%) rename Ref/Inputs_G1/{O2.xyz => O2.g09_zmat} (100%) rename Ref/Inputs_G1/{OH.xyz => OH.g09_zmat} (100%) rename Ref/Inputs_G1/{P.xyz => P.g09_zmat} (100%) rename Ref/Inputs_G1/{P2.xyz => P2.g09_zmat} (100%) rename Ref/Inputs_G1/{PH2.xyz => PH2.g09_zmat} (100%) create mode 100644 Ref/Inputs_G1/PH2.zmt rename Ref/Inputs_G1/{PH3.xyz => PH3.g09_zmat} (100%) rename Ref/Inputs_G1/{S.xyz => S.g09_zmat} (100%) rename Ref/Inputs_G1/{S2.xyz => S2.g09_zmat} (100%) rename Ref/Inputs_G1/{SO.xyz => SO.g09_zmat} (100%) rename Ref/Inputs_G1/{SO2.xyz => SO2.g09_zmat} (100%) rename Ref/Inputs_G1/{Si.xyz => Si.g09_zmat} (100%) rename Ref/Inputs_G1/{Si2.xyz => Si2.g09_zmat} (100%) rename Ref/Inputs_G1/{Si2H6.xyz => Si2H6.g09_zmat} (100%) rename Ref/Inputs_G1/{SiH2_1A1.xyz => SiH2_1A1.g09_zmat} (100%) rename Ref/Inputs_G1/{SiH2_3B1.xyz => SiH2_3B1.g09_zmat} (100%) rename Ref/Inputs_G1/{SiH3.xyz => SiH3.g09_zmat} (100%) rename Ref/Inputs_G1/{SiH4.xyz => SiH4.g09_zmat} (100%) rename Ref/Inputs_G1/{SiO.xyz => SiO.g09_zmat} (100%) delete mode 100644 Ref/Inputs_G1/test diff --git a/Ref/Inputs_G1/Al.xyz b/Ref/Inputs_G1/Al.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Al.xyz rename to Ref/Inputs_G1/Al.g09_zmat diff --git a/Ref/Inputs_G1/B.xyz b/Ref/Inputs_G1/B.g09_zmat similarity index 100% rename from Ref/Inputs_G1/B.xyz rename to Ref/Inputs_G1/B.g09_zmat diff --git a/Ref/Inputs_G1/Be.xyz b/Ref/Inputs_G1/Be.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Be.xyz rename to Ref/Inputs_G1/Be.g09_zmat diff --git a/Ref/Inputs_G1/BeH.xyz b/Ref/Inputs_G1/BeH.g09_zmat similarity index 100% rename from Ref/Inputs_G1/BeH.xyz rename to Ref/Inputs_G1/BeH.g09_zmat diff --git a/Ref/Inputs_G1/C.xyz b/Ref/Inputs_G1/C.g09_zmat similarity index 100% rename from Ref/Inputs_G1/C.xyz rename to Ref/Inputs_G1/C.g09_zmat diff --git a/Ref/Inputs_G1/C2H2 b/Ref/Inputs_G1/C2H2 deleted file mode 100644 index e8d6d4b..0000000 --- a/Ref/Inputs_G1/C2H2 +++ /dev/null @@ -1,9 +0,0 @@ -C -C 1 CC -X 2 1. 1 90. -H 2 CH 3 90. 1 180. 0 -X 1 1. 2 90. 3 180. 0 -H 1 CH 5 90. 2 180. 0 - -CC=1.1989086 -CH=1.06216907 diff --git a/Ref/Inputs_G1/C2H2.xyz b/Ref/Inputs_G1/C2H2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/C2H2.xyz rename to Ref/Inputs_G1/C2H2.g09_zmat diff --git a/Ref/Inputs_G1/C2H4.xyz b/Ref/Inputs_G1/C2H4.g09_zmat similarity index 100% rename from Ref/Inputs_G1/C2H4.xyz rename to Ref/Inputs_G1/C2H4.g09_zmat diff --git a/Ref/Inputs_G1/C2H6.xyz b/Ref/Inputs_G1/C2H6.g09_zmat similarity index 100% rename from Ref/Inputs_G1/C2H6.xyz rename to Ref/Inputs_G1/C2H6.g09_zmat diff --git a/Ref/Inputs_G1/CH.xyz b/Ref/Inputs_G1/CH.g09_zmat similarity index 100% rename from Ref/Inputs_G1/CH.xyz rename to Ref/Inputs_G1/CH.g09_zmat diff --git a/Ref/Inputs_G1/CH2_1A1.xyz b/Ref/Inputs_G1/CH2_1A1.g09_zmat similarity index 100% rename from Ref/Inputs_G1/CH2_1A1.xyz rename to Ref/Inputs_G1/CH2_1A1.g09_zmat diff --git a/Ref/Inputs_G1/CH2_3B1.xyz b/Ref/Inputs_G1/CH2_3B1.g09_zmat similarity index 100% rename from Ref/Inputs_G1/CH2_3B1.xyz rename to Ref/Inputs_G1/CH2_3B1.g09_zmat diff --git a/Ref/Inputs_G1/CH3.xyz b/Ref/Inputs_G1/CH3.g09_zmat similarity index 100% rename from Ref/Inputs_G1/CH3.xyz rename to Ref/Inputs_G1/CH3.g09_zmat diff --git a/Ref/Inputs_G1/CH3Cl.xyz b/Ref/Inputs_G1/CH3Cl.g09_zmat similarity index 100% rename from Ref/Inputs_G1/CH3Cl.xyz rename to Ref/Inputs_G1/CH3Cl.g09_zmat diff --git a/Ref/Inputs_G1/CH4.g09_zmat b/Ref/Inputs_G1/CH4.g09_zmat new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/Ref/Inputs_G1/CH4.g09_zmat @@ -0,0 +1,8 @@ +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/Ref/Inputs_G1/CH4.xyz b/Ref/Inputs_G1/CH4.xyz index 3895f06..fd07d70 100644 --- a/Ref/Inputs_G1/CH4.xyz +++ b/Ref/Inputs_G1/CH4.xyz @@ -1,8 +1,7 @@ +4 0,1 -C -H,1,RCH -H,1,RCH,2,109.47122063 -H,1,RCH,2,109.47122063,3,109.47122063,1 -H,1,RCH,2,109.47122063,3,109.47122063,-1 - -RCH=1.09185419 +C 0.00000000000000 0.00000000000000 0.00000000000000 +H 1.19124933910072 1.19124933910072 1.19124933910072 +H -1.19124933910072 -1.19124933910072 1.19124933910072 +H 1.19124933910072 -1.19124933910072 -1.19124933910072 +H -1.19124933910072 1.19124933910072 -1.19124933910072 diff --git a/Ref/Inputs_G1/CN.xyz b/Ref/Inputs_G1/CN.g09_zmat similarity index 100% rename from Ref/Inputs_G1/CN.xyz rename to Ref/Inputs_G1/CN.g09_zmat diff --git a/Ref/Inputs_G1/CO.xyz b/Ref/Inputs_G1/CO.g09_zmat similarity index 100% rename from Ref/Inputs_G1/CO.xyz rename to Ref/Inputs_G1/CO.g09_zmat diff --git a/Ref/Inputs_G1/CO2.xyz b/Ref/Inputs_G1/CO2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/CO2.xyz rename to Ref/Inputs_G1/CO2.g09_zmat diff --git a/Ref/Inputs_G1/CS.xyz b/Ref/Inputs_G1/CS.g09_zmat similarity index 100% rename from Ref/Inputs_G1/CS.xyz rename to Ref/Inputs_G1/CS.g09_zmat diff --git a/Ref/Inputs_G1/Cl.xyz b/Ref/Inputs_G1/Cl.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Cl.xyz rename to Ref/Inputs_G1/Cl.g09_zmat diff --git a/Ref/Inputs_G1/Cl2.xyz b/Ref/Inputs_G1/Cl2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Cl2.xyz rename to Ref/Inputs_G1/Cl2.g09_zmat diff --git a/Ref/Inputs_G1/ClF.xyz b/Ref/Inputs_G1/ClF.g09_zmat similarity index 100% rename from Ref/Inputs_G1/ClF.xyz rename to Ref/Inputs_G1/ClF.g09_zmat diff --git a/Ref/Inputs_G1/ClO.xyz b/Ref/Inputs_G1/ClO.g09_zmat similarity index 100% rename from Ref/Inputs_G1/ClO.xyz rename to Ref/Inputs_G1/ClO.g09_zmat diff --git a/Ref/Inputs_G1/F.xyz b/Ref/Inputs_G1/F.g09_zmat similarity index 100% rename from Ref/Inputs_G1/F.xyz rename to Ref/Inputs_G1/F.g09_zmat diff --git a/Ref/Inputs_G1/F2.xyz b/Ref/Inputs_G1/F2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/F2.xyz rename to Ref/Inputs_G1/F2.g09_zmat diff --git a/Ref/Inputs_G1/H.xyz b/Ref/Inputs_G1/H.g09_zmat similarity index 100% rename from Ref/Inputs_G1/H.xyz rename to Ref/Inputs_G1/H.g09_zmat diff --git a/Ref/Inputs_G1/H2CO.xyz b/Ref/Inputs_G1/H2CO.g09_zmat similarity index 100% rename from Ref/Inputs_G1/H2CO.xyz rename to Ref/Inputs_G1/H2CO.g09_zmat diff --git a/Ref/Inputs_G1/H2O.xyz b/Ref/Inputs_G1/H2O.g09_zmat similarity index 100% rename from Ref/Inputs_G1/H2O.xyz rename to Ref/Inputs_G1/H2O.g09_zmat diff --git a/Ref/Inputs_G1/H2O2.xyz b/Ref/Inputs_G1/H2O2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/H2O2.xyz rename to Ref/Inputs_G1/H2O2.g09_zmat diff --git a/Ref/Inputs_G1/H2S.xyz b/Ref/Inputs_G1/H2S.g09_zmat similarity index 100% rename from Ref/Inputs_G1/H2S.xyz rename to Ref/Inputs_G1/H2S.g09_zmat diff --git a/Ref/Inputs_G1/H3COH.xyz b/Ref/Inputs_G1/H3COH.g09_zmat similarity index 100% rename from Ref/Inputs_G1/H3COH.xyz rename to Ref/Inputs_G1/H3COH.g09_zmat diff --git a/Ref/Inputs_G1/H3CSH.xyz b/Ref/Inputs_G1/H3CSH.g09_zmat similarity index 100% rename from Ref/Inputs_G1/H3CSH.xyz rename to Ref/Inputs_G1/H3CSH.g09_zmat diff --git a/Ref/Inputs_G1/HCN.xyz b/Ref/Inputs_G1/HCN.g09_zmat similarity index 100% rename from Ref/Inputs_G1/HCN.xyz rename to Ref/Inputs_G1/HCN.g09_zmat diff --git a/Ref/Inputs_G1/HCO.xyz b/Ref/Inputs_G1/HCO.g09_zmat similarity index 100% rename from Ref/Inputs_G1/HCO.xyz rename to Ref/Inputs_G1/HCO.g09_zmat diff --git a/Ref/Inputs_G1/HCl.xyz b/Ref/Inputs_G1/HCl.g09_zmat similarity index 100% rename from Ref/Inputs_G1/HCl.xyz rename to Ref/Inputs_G1/HCl.g09_zmat diff --git a/Ref/Inputs_G1/HF.xyz b/Ref/Inputs_G1/HF.g09_zmat similarity index 100% rename from Ref/Inputs_G1/HF.xyz rename to Ref/Inputs_G1/HF.g09_zmat diff --git a/Ref/Inputs_G1/HOCl.xyz b/Ref/Inputs_G1/HOCl.g09_zmat similarity index 100% rename from Ref/Inputs_G1/HOCl.xyz rename to Ref/Inputs_G1/HOCl.g09_zmat diff --git a/Ref/Inputs_G1/Li.xyz b/Ref/Inputs_G1/Li.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Li.xyz rename to Ref/Inputs_G1/Li.g09_zmat diff --git a/Ref/Inputs_G1/Li2.xyz b/Ref/Inputs_G1/Li2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Li2.xyz rename to Ref/Inputs_G1/Li2.g09_zmat diff --git a/Ref/Inputs_G1/LiF.xyz b/Ref/Inputs_G1/LiF.g09_zmat similarity index 100% rename from Ref/Inputs_G1/LiF.xyz rename to Ref/Inputs_G1/LiF.g09_zmat diff --git a/Ref/Inputs_G1/LiH.xyz b/Ref/Inputs_G1/LiH.g09_zmat similarity index 100% rename from Ref/Inputs_G1/LiH.xyz rename to Ref/Inputs_G1/LiH.g09_zmat diff --git a/Ref/Inputs_G1/Mg.xyz b/Ref/Inputs_G1/Mg.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Mg.xyz rename to Ref/Inputs_G1/Mg.g09_zmat diff --git a/Ref/Inputs_G1/N.xyz b/Ref/Inputs_G1/N.g09_zmat similarity index 100% rename from Ref/Inputs_G1/N.xyz rename to Ref/Inputs_G1/N.g09_zmat diff --git a/Ref/Inputs_G1/N2.xyz b/Ref/Inputs_G1/N2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/N2.xyz rename to Ref/Inputs_G1/N2.g09_zmat diff --git a/Ref/Inputs_G1/N2H4 b/Ref/Inputs_G1/N2H4.g09_zmat similarity index 100% rename from Ref/Inputs_G1/N2H4 rename to Ref/Inputs_G1/N2H4.g09_zmat diff --git a/Ref/Inputs_G1/N2H4.xyz b/Ref/Inputs_G1/N2H4.xyz deleted file mode 100644 index 598292d..0000000 --- a/Ref/Inputs_G1/N2H4.xyz +++ /dev/null @@ -1,15 +0,0 @@ -0,1 -N -N,1,AA -H,1,AH4,2,H4AA -H,1,AH5,2,H5AA,3,H4AH5,1 -H,2,AH4,1,H4AA,3,H4AAH7,0 -H,2,AH5,1,H5AA,5,H4AH5,1 - -AA=1.43687706 -AH4=1.01893091 -AH5=1.01495037 -H4AA=111.61361711 -H5AA=106.79854321 -H4AH5=106.64730213 -H4AAH7=27.6651151 diff --git a/Ref/Inputs_G1/NH.xyz b/Ref/Inputs_G1/NH.g09_zmat similarity index 100% rename from Ref/Inputs_G1/NH.xyz rename to Ref/Inputs_G1/NH.g09_zmat diff --git a/Ref/Inputs_G1/NH2.xyz b/Ref/Inputs_G1/NH2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/NH2.xyz rename to Ref/Inputs_G1/NH2.g09_zmat diff --git a/Ref/Inputs_G1/NH3.xyz b/Ref/Inputs_G1/NH3.g09_zmat similarity index 100% rename from Ref/Inputs_G1/NH3.xyz rename to Ref/Inputs_G1/NH3.g09_zmat diff --git a/Ref/Inputs_G1/NO.xyz b/Ref/Inputs_G1/NO.g09_zmat similarity index 100% rename from Ref/Inputs_G1/NO.xyz rename to Ref/Inputs_G1/NO.g09_zmat diff --git a/Ref/Inputs_G1/Na.xyz b/Ref/Inputs_G1/Na.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Na.xyz rename to Ref/Inputs_G1/Na.g09_zmat diff --git a/Ref/Inputs_G1/Na2.xyz b/Ref/Inputs_G1/Na2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Na2.xyz rename to Ref/Inputs_G1/Na2.g09_zmat diff --git a/Ref/Inputs_G1/NaCl.xyz b/Ref/Inputs_G1/NaCl.g09_zmat similarity index 100% rename from Ref/Inputs_G1/NaCl.xyz rename to Ref/Inputs_G1/NaCl.g09_zmat diff --git a/Ref/Inputs_G1/O.xyz b/Ref/Inputs_G1/O.g09_zmat similarity index 100% rename from Ref/Inputs_G1/O.xyz rename to Ref/Inputs_G1/O.g09_zmat diff --git a/Ref/Inputs_G1/O2.xyz b/Ref/Inputs_G1/O2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/O2.xyz rename to Ref/Inputs_G1/O2.g09_zmat diff --git a/Ref/Inputs_G1/OH.xyz b/Ref/Inputs_G1/OH.g09_zmat similarity index 100% rename from Ref/Inputs_G1/OH.xyz rename to Ref/Inputs_G1/OH.g09_zmat diff --git a/Ref/Inputs_G1/P.xyz b/Ref/Inputs_G1/P.g09_zmat similarity index 100% rename from Ref/Inputs_G1/P.xyz rename to Ref/Inputs_G1/P.g09_zmat diff --git a/Ref/Inputs_G1/P2.xyz b/Ref/Inputs_G1/P2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/P2.xyz rename to Ref/Inputs_G1/P2.g09_zmat diff --git a/Ref/Inputs_G1/PH2.xyz b/Ref/Inputs_G1/PH2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/PH2.xyz rename to Ref/Inputs_G1/PH2.g09_zmat diff --git a/Ref/Inputs_G1/PH2.zmt b/Ref/Inputs_G1/PH2.zmt new file mode 100644 index 0000000..d86a3b8 --- /dev/null +++ b/Ref/Inputs_G1/PH2.zmt @@ -0,0 +1,7 @@ +P +X 1 1. +H 1 R 2 A +H 1 R 2 A 3 180. + +R 1.42692167 +A 45.79311753 diff --git a/Ref/Inputs_G1/PH3.xyz b/Ref/Inputs_G1/PH3.g09_zmat similarity index 100% rename from Ref/Inputs_G1/PH3.xyz rename to Ref/Inputs_G1/PH3.g09_zmat diff --git a/Ref/Inputs_G1/S.xyz b/Ref/Inputs_G1/S.g09_zmat similarity index 100% rename from Ref/Inputs_G1/S.xyz rename to Ref/Inputs_G1/S.g09_zmat diff --git a/Ref/Inputs_G1/S2.xyz b/Ref/Inputs_G1/S2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/S2.xyz rename to Ref/Inputs_G1/S2.g09_zmat diff --git a/Ref/Inputs_G1/SO.xyz b/Ref/Inputs_G1/SO.g09_zmat similarity index 100% rename from Ref/Inputs_G1/SO.xyz rename to Ref/Inputs_G1/SO.g09_zmat diff --git a/Ref/Inputs_G1/SO2.xyz b/Ref/Inputs_G1/SO2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/SO2.xyz rename to Ref/Inputs_G1/SO2.g09_zmat diff --git a/Ref/Inputs_G1/Si.xyz b/Ref/Inputs_G1/Si.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Si.xyz rename to Ref/Inputs_G1/Si.g09_zmat diff --git a/Ref/Inputs_G1/Si2.xyz b/Ref/Inputs_G1/Si2.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Si2.xyz rename to Ref/Inputs_G1/Si2.g09_zmat diff --git a/Ref/Inputs_G1/Si2H6.xyz b/Ref/Inputs_G1/Si2H6.g09_zmat similarity index 100% rename from Ref/Inputs_G1/Si2H6.xyz rename to Ref/Inputs_G1/Si2H6.g09_zmat diff --git a/Ref/Inputs_G1/SiH2_1A1.xyz b/Ref/Inputs_G1/SiH2_1A1.g09_zmat similarity index 100% rename from Ref/Inputs_G1/SiH2_1A1.xyz rename to Ref/Inputs_G1/SiH2_1A1.g09_zmat diff --git a/Ref/Inputs_G1/SiH2_3B1.xyz b/Ref/Inputs_G1/SiH2_3B1.g09_zmat similarity index 100% rename from Ref/Inputs_G1/SiH2_3B1.xyz rename to Ref/Inputs_G1/SiH2_3B1.g09_zmat diff --git a/Ref/Inputs_G1/SiH3.xyz b/Ref/Inputs_G1/SiH3.g09_zmat similarity index 100% rename from Ref/Inputs_G1/SiH3.xyz rename to Ref/Inputs_G1/SiH3.g09_zmat diff --git a/Ref/Inputs_G1/SiH4.xyz b/Ref/Inputs_G1/SiH4.g09_zmat similarity index 100% rename from Ref/Inputs_G1/SiH4.xyz rename to Ref/Inputs_G1/SiH4.g09_zmat diff --git a/Ref/Inputs_G1/SiO.xyz b/Ref/Inputs_G1/SiO.g09_zmat similarity index 100% rename from Ref/Inputs_G1/SiO.xyz rename to Ref/Inputs_G1/SiO.g09_zmat diff --git a/Ref/Inputs_G1/atomization_energies b/Ref/Inputs_G1/atomization_energies index d16d086..fe8d540 100644 --- a/Ref/Inputs_G1/atomization_energies +++ b/Ref/Inputs_G1/atomization_energies @@ -1,3 +1,4 @@ +# atomization energies (in kJ/mol) for valence only or including core-valence effects val full BeH 212.50 212.50 C2H2 1685.16 1695.79 diff --git a/Ref/Inputs_G1/qp_create_ezfio_from_g09_zmat b/Ref/Inputs_G1/qp_create_ezfio_from_g09_zmat index 02c0579..bd359ba 100755 --- a/Ref/Inputs_G1/qp_create_ezfio_from_g09_zmat +++ b/Ref/Inputs_G1/qp_create_ezfio_from_g09_zmat @@ -49,43 +49,64 @@ def findall(sub, string): except ValueError: pass + + filepath = sys.argv[1] -basis = sys.argv[2] -icount = 0 -zmat = [] -with open(filepath, "r") as fp: - cipsi = [] - for line in fp: - if (icount == 0 ): - a=line.split(',') - charge = int(a[0]) - spin = int(a[1]) - else: - a=line.split() - if(len(a)>0): - n=a[0].count(',') - if(n > 6): - listfind=list(findall(',', a[0])) - char=a[0] - a[0]=char[0:listfind[n-1]] - - b=a[0].replace(',', ' ') - b=b.replace('=', ' ') - zmat.append(b) - else: - b=" " - zmat.append(b) - - icount += 1 - c = filepath.split('.') file_origin = c[0] +file_extension = c[1] ezfio = file_origin+".ezfio" -zmat_file = file_origin+".zmt" -file_zmat = open(zmat_file,"w+") -for l in zmat: - file_zmat.write(l +'\n') -command="qp_create_ezfio -m %s -c %s -b %s -o %s %s" % (spin,charge,basis,ezfio,zmat_file) -print command -#os.system(command) + +basis = sys.argv[2] +zmat = [] + +if (file_extension == "xyz"): + icount = 0 + with open(filepath, "r") as fp: + for line in fp: + if (icount == 1 ): + a=line.split(',') + charge = int(a[0]) + spin = int(a[1]) + icount+=1 + + command="qp_create_ezfio -m %s -c %s -b %s -o %s %s" % (spin,charge,basis,ezfio,filepath) + print command + +else: + + + icount = 0 + with open(filepath, "r") as fp: + for line in fp: + if (icount == 0 ): + a=line.split(',') + charge = int(a[0]) + spin = int(a[1]) + else: + a=line.split() + if(len(a)>0): + n=a[0].count(',') + if(n > 6): + listfind=list(findall(',', a[0])) + char=a[0] + a[0]=char[0:listfind[n-1]] + + b=a[0].replace(',', ' ') + b=b.replace('=', ' ') + zmat.append(b) + else: + b=" " + zmat.append(b) + + icount += 1 + + ezfio = file_origin+".ezfio" + zmat_file = file_origin+".zmt" + file_zmat = open(zmat_file,"w+") + for l in zmat: + file_zmat.write(l +'\n') + + command="qp_create_ezfio -m %s -c %s -b %s -o %s %s" % (spin,charge,basis,ezfio,zmat_file) + print command diff --git a/Ref/Inputs_G1/test b/Ref/Inputs_G1/test deleted file mode 100644 index 6dd6efd..0000000 --- a/Ref/Inputs_G1/test +++ /dev/null @@ -1,16 +0,0 @@ - o - o 1 oo - h 1 ho 2 hoo - h 2 ho 1 hoo 3 dih - -oo 1.475 -ho 0.95 -hoo 94.8 -dih 119.8 - -0,1 -O -C,1,RCO - -RCO=1.1309114 -