From f1e4015e882afb37871e2dc32d2627ce5204a4f7 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 27 Mar 2019 11:46:26 +0100 Subject: [PATCH] produced total energies in vdz and vtz for g09 --- G09/Atoms/{VDZ => vdz}/Be.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/Be.inp | 0 G09/Atoms/{VDZ => vdz}/Be.out | 0 G09/Atoms/{VDZ => vdz}/C.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/C.inp | 0 G09/Atoms/{VDZ => vdz}/C.out | 0 G09/Atoms/{VDZ => vdz}/Cl.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/Cl.inp | 0 G09/Atoms/{VDZ => vdz}/Cl.out | 0 G09/Atoms/{VDZ => vdz}/F.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/F.inp | 0 G09/Atoms/{VDZ => vdz}/F.out | 0 G09/Atoms/{VDZ => vdz}/H.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/H.inp | 0 G09/Atoms/{VDZ => vdz}/H.out | 0 G09/Atoms/{VDZ => vdz}/Li.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/Li.inp | 0 G09/Atoms/{VDZ => vdz}/Li.out | 0 G09/Atoms/{VDZ => vdz}/Mg.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/Mg.inp | 0 G09/Atoms/{VDZ => vdz}/Mg.out | 0 G09/Atoms/{VDZ => vdz}/N.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/N.inp | 0 G09/Atoms/{VDZ => vdz}/N.out | 0 G09/Atoms/{VDZ => vdz}/Na.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/Na.inp | 0 G09/Atoms/{VDZ => vdz}/Na.out | 0 G09/Atoms/{VDZ => vdz}/O.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/O.inp | 0 G09/Atoms/{VDZ => vdz}/O.out | 0 G09/Atoms/{VDZ => vdz}/P.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/P.inp | 0 G09/Atoms/{VDZ => vdz}/P.out | 0 G09/Atoms/{VDZ => vdz}/S.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/S.inp | 0 G09/Atoms/{VDZ => vdz}/S.out | 0 G09/Atoms/{VDZ => vdz}/Si.g09_zmat | 0 G09/Atoms/{VDZ => vdz}/Si.inp | 0 G09/Atoms/{VDZ => vdz}/Si.out | 0 G09/Atoms/{VDZ => vdz}/ccsdt_fc_vdz.template | 0 G09/Atoms/{VDZ => vdz}/create_ezfio.sh | 0 G09/Atoms/{VDZ => vdz}/create_input.sh | 0 G09/Atoms/{VDZ => vdz}/list_atoms | 0 G09/Atoms/{VDZ => vdz}/run_g09.sh | 0 G09/Atoms/{VDZ => vdz}/slurm-41712.out | 0 G09/Atoms/{VTZ => vtz}/Be.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/Be.inp | 0 G09/Atoms/{VTZ => vtz}/Be.out | 0 G09/Atoms/{VTZ => vtz}/C.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/C.inp | 0 G09/Atoms/{VTZ => vtz}/C.out | 0 G09/Atoms/{VTZ => vtz}/Cl.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/Cl.inp | 0 G09/Atoms/{VTZ => vtz}/Cl.out | 0 G09/Atoms/{VTZ => vtz}/F.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/F.inp | 0 G09/Atoms/{VTZ => vtz}/F.out | 0 G09/Atoms/{VTZ => vtz}/H.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/H.inp | 0 G09/Atoms/{VTZ => vtz}/H.out | 0 G09/Atoms/{VTZ => vtz}/Li.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/Li.inp | 0 G09/Atoms/{VTZ => vtz}/Li.out | 0 G09/Atoms/{VTZ => vtz}/Mg.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/Mg.inp | 0 G09/Atoms/{VTZ => vtz}/Mg.out | 0 G09/Atoms/{VTZ => vtz}/N.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/N.inp | 0 G09/Atoms/{VTZ => vtz}/N.out | 0 G09/Atoms/{VTZ => vtz}/Na.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/Na.inp | 0 G09/Atoms/{VTZ => vtz}/Na.out | 0 G09/Atoms/{VTZ => vtz}/O.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/O.inp | 0 G09/Atoms/{VTZ => vtz}/O.out | 0 G09/Atoms/{VTZ => vtz}/P.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/P.inp | 0 G09/Atoms/{VTZ => vtz}/P.out | 0 G09/Atoms/{VTZ => vtz}/S.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/S.inp | 0 G09/Atoms/{VTZ => vtz}/S.out | 0 G09/Atoms/{VTZ => vtz}/Si.g09_zmat | 0 G09/Atoms/{VTZ => vtz}/Si.inp | 0 G09/Atoms/{VTZ => vtz}/Si.out | 0 G09/Atoms/{VTZ => vtz}/ccsdt_fc_vtz.template | 0 G09/Atoms/{VTZ => vtz}/create_ezfio.sh | 0 G09/Atoms/{VTZ => vtz}/create_input.sh | 0 G09/Atoms/{VTZ => vtz}/list_atoms | 0 G09/Atoms/{VTZ => vtz}/run_g09.sh | 0 G09/Atoms/{VTZ => vtz}/slurm-41714.out | 0 G09/Molecules/{VDZ => vdz}/BeH.inp | 0 G09/Molecules/{VDZ => vdz}/BeH.out | 0 G09/Molecules/{VDZ => vdz}/BeH.xyz | 0 G09/Molecules/{VDZ => vdz}/C2H2.inp | 0 G09/Molecules/{VDZ => vdz}/C2H2.out | 0 G09/Molecules/{VDZ => vdz}/C2H2.xyz | 0 G09/Molecules/{VDZ => vdz}/C2H4.inp | 0 G09/Molecules/{VDZ => vdz}/C2H4.out | 0 G09/Molecules/{VDZ => vdz}/C2H4.xyz | 0 G09/Molecules/{VDZ => vdz}/C2H6.inp | 0 G09/Molecules/{VDZ => vdz}/C2H6.out | 0 G09/Molecules/{VDZ => vdz}/C2H6.xyz | 0 G09/Molecules/{VDZ => vdz}/CH.inp | 0 G09/Molecules/{VDZ => vdz}/CH.out | 0 G09/Molecules/{VDZ => vdz}/CH.xyz | 0 G09/Molecules/{VDZ => vdz}/CH2_1A1.inp | 0 G09/Molecules/{VDZ => vdz}/CH2_1A1.out | 0 G09/Molecules/{VDZ => vdz}/CH2_1A1.xyz | 0 G09/Molecules/{VDZ => vdz}/CH2_3B1.inp | 0 G09/Molecules/{VDZ => vdz}/CH2_3B1.out | 0 G09/Molecules/{VDZ => vdz}/CH2_3B1.xyz | 0 G09/Molecules/{VDZ => vdz}/CH3.inp | 0 G09/Molecules/{VDZ => vdz}/CH3.out | 0 G09/Molecules/{VDZ => vdz}/CH3.xyz | 0 G09/Molecules/{VDZ => vdz}/CH3Cl.inp | 0 G09/Molecules/{VDZ => vdz}/CH3Cl.out | 0 G09/Molecules/{VDZ => vdz}/CH3Cl.xyz | 0 G09/Molecules/{VDZ => vdz}/CH3SH.inp | 0 G09/Molecules/{VDZ => vdz}/CH3SH.out | 0 G09/Molecules/{VDZ => vdz}/CH3SH.xyz | 0 G09/Molecules/{VDZ => vdz}/CH4.inp | 0 G09/Molecules/{VDZ => vdz}/CH4.out | 0 G09/Molecules/{VDZ => vdz}/CH4.xyz | 0 G09/Molecules/{VDZ => vdz}/CH4O.inp | 0 G09/Molecules/{VDZ => vdz}/CH4O.out | 0 G09/Molecules/{VDZ => vdz}/CH4O.xyz | 0 G09/Molecules/{VDZ => vdz}/CN.inp | 0 G09/Molecules/{VDZ => vdz}/CN.out | 0 G09/Molecules/{VDZ => vdz}/CN.xyz | 0 G09/Molecules/{VDZ => vdz}/CO.inp | 0 G09/Molecules/{VDZ => vdz}/CO.out | 0 G09/Molecules/{VDZ => vdz}/CO.xyz | 0 G09/Molecules/{VDZ => vdz}/CO2.inp | 0 G09/Molecules/{VDZ => vdz}/CO2.out | 0 G09/Molecules/{VDZ => vdz}/CO2.xyz | 0 G09/Molecules/{VDZ => vdz}/CS.inp | 0 G09/Molecules/{VDZ => vdz}/CS.out | 0 G09/Molecules/{VDZ => vdz}/CS.xyz | 0 G09/Molecules/{VDZ => vdz}/Cl2.inp | 0 G09/Molecules/{VDZ => vdz}/Cl2.out | 0 G09/Molecules/{VDZ => vdz}/Cl2.xyz | 0 G09/Molecules/{VDZ => vdz}/ClF.inp | 0 G09/Molecules/{VDZ => vdz}/ClF.out | 0 G09/Molecules/{VDZ => vdz}/ClF.xyz | 0 G09/Molecules/{VDZ => vdz}/ClO.inp | 0 G09/Molecules/{VDZ => vdz}/ClO.out | 0 G09/Molecules/{VDZ => vdz}/ClO.xyz | 0 G09/Molecules/{VDZ => vdz}/F2.inp | 0 G09/Molecules/{VDZ => vdz}/F2.out | 0 G09/Molecules/{VDZ => vdz}/F2.xyz | 0 G09/Molecules/{VDZ => vdz}/H2CO.inp | 0 G09/Molecules/{VDZ => vdz}/H2CO.out | 0 G09/Molecules/{VDZ => vdz}/H2CO.xyz | 0 G09/Molecules/{VDZ => vdz}/H2O.inp | 0 G09/Molecules/{VDZ => vdz}/H2O.out | 0 G09/Molecules/{VDZ => vdz}/H2O.xyz | 0 G09/Molecules/{VDZ => vdz}/H2O2.inp | 0 G09/Molecules/{VDZ => vdz}/H2O2.out | 0 G09/Molecules/{VDZ => vdz}/H2O2.xyz | 0 G09/Molecules/{VDZ => vdz}/H2S.inp | 0 G09/Molecules/{VDZ => vdz}/H2S.out | 0 G09/Molecules/{VDZ => vdz}/H2S.xyz | 0 G09/Molecules/{VDZ => vdz}/H3COH.inp | 0 G09/Molecules/{VDZ => vdz}/H3COH.out | 0 G09/Molecules/{VDZ => vdz}/H3COH.xyz | 0 G09/Molecules/{VDZ => vdz}/H3CSH.inp | 0 G09/Molecules/{VDZ => vdz}/H3CSH.out | 0 G09/Molecules/{VDZ => vdz}/H3CSH.xyz | 0 G09/Molecules/{VDZ => vdz}/HCN.inp | 0 G09/Molecules/{VDZ => vdz}/HCN.out | 0 G09/Molecules/{VDZ => vdz}/HCN.xyz | 0 G09/Molecules/{VDZ => vdz}/HCO.inp | 0 G09/Molecules/{VDZ => vdz}/HCO.out | 0 G09/Molecules/{VDZ => vdz}/HCO.xyz | 0 G09/Molecules/{VDZ => vdz}/HCl.inp | 0 G09/Molecules/{VDZ => vdz}/HCl.out | 0 G09/Molecules/{VDZ => vdz}/HCl.xyz | 0 G09/Molecules/{VDZ => vdz}/HF.inp | 0 G09/Molecules/{VDZ => vdz}/HF.out | 0 G09/Molecules/{VDZ => vdz}/HF.xyz | 0 G09/Molecules/{VDZ => vdz}/HOCl.inp | 0 G09/Molecules/{VDZ => vdz}/HOCl.out | 0 G09/Molecules/{VDZ => vdz}/HOCl.xyz | 0 G09/Molecules/{VDZ => vdz}/Li2.inp | 0 G09/Molecules/{VDZ => vdz}/Li2.out | 0 G09/Molecules/{VDZ => vdz}/Li2.xyz | 0 G09/Molecules/{VDZ => vdz}/LiF.inp | 0 G09/Molecules/{VDZ => vdz}/LiF.out | 0 G09/Molecules/{VDZ => vdz}/LiF.xyz | 0 G09/Molecules/{VDZ => vdz}/LiH.inp | 0 G09/Molecules/{VDZ => vdz}/LiH.out | 0 G09/Molecules/{VDZ => vdz}/LiH.xyz | 0 G09/Molecules/{VDZ => vdz}/N2.inp | 0 G09/Molecules/{VDZ => vdz}/N2.out | 0 G09/Molecules/{VDZ => vdz}/N2.xyz | 0 G09/Molecules/{VDZ => vdz}/N2H4.inp | 0 G09/Molecules/{VDZ => vdz}/N2H4.out | 0 G09/Molecules/{VDZ => vdz}/N2H4.xyz | 0 G09/Molecules/{VDZ => vdz}/NH.inp | 0 G09/Molecules/{VDZ => vdz}/NH.out | 0 G09/Molecules/{VDZ => vdz}/NH.xyz | 0 G09/Molecules/{VDZ => vdz}/NH2.inp | 0 G09/Molecules/{VDZ => vdz}/NH2.out | 0 G09/Molecules/{VDZ => vdz}/NH2.xyz | 0 G09/Molecules/{VDZ => vdz}/NH3.inp | 0 G09/Molecules/{VDZ => vdz}/NH3.out | 0 G09/Molecules/{VDZ => vdz}/NH3.xyz | 0 G09/Molecules/{VDZ => vdz}/NO.inp | 0 G09/Molecules/{VDZ => vdz}/NO.out | 0 G09/Molecules/{VDZ => vdz}/NO.xyz | 0 G09/Molecules/{VDZ => vdz}/Na2.inp | 0 G09/Molecules/{VDZ => vdz}/Na2.out | 0 G09/Molecules/{VDZ => vdz}/Na2.xyz | 0 G09/Molecules/{VDZ => vdz}/NaCl.inp | 0 G09/Molecules/{VDZ => vdz}/NaCl.out | 0 G09/Molecules/{VDZ => vdz}/NaCl.xyz | 0 G09/Molecules/{VDZ => vdz}/O2.inp | 0 G09/Molecules/{VDZ => vdz}/O2.out | 0 G09/Molecules/{VDZ => vdz}/O2.xyz | 0 G09/Molecules/{VDZ => vdz}/OH.inp | 0 G09/Molecules/{VDZ => vdz}/OH.out | 0 G09/Molecules/{VDZ => vdz}/OH.xyz | 0 G09/Molecules/{VDZ => vdz}/P2.inp | 0 G09/Molecules/{VDZ => vdz}/P2.out | 0 G09/Molecules/{VDZ => vdz}/P2.xyz | 0 G09/Molecules/{VDZ => vdz}/PH2.inp | 0 G09/Molecules/{VDZ => vdz}/PH2.out | 0 G09/Molecules/{VDZ => vdz}/PH2.xyz | 0 G09/Molecules/{VDZ => vdz}/PH3.inp | 0 G09/Molecules/{VDZ => vdz}/PH3.out | 0 G09/Molecules/{VDZ => vdz}/PH3.xyz | 0 G09/Molecules/{VDZ => vdz}/S2.inp | 0 G09/Molecules/{VDZ => vdz}/S2.out | 0 G09/Molecules/{VDZ => vdz}/S2.xyz | 0 G09/Molecules/{VDZ => vdz}/SO.inp | 0 G09/Molecules/{VDZ => vdz}/SO.out | 0 G09/Molecules/{VDZ => vdz}/SO.xyz | 0 G09/Molecules/{VDZ => vdz}/SO2.inp | 0 G09/Molecules/{VDZ => vdz}/SO2.out | 0 G09/Molecules/{VDZ => vdz}/SO2.xyz | 0 G09/Molecules/{VDZ => vdz}/Si2.inp | 0 G09/Molecules/{VDZ => vdz}/Si2.out | 0 G09/Molecules/{VDZ => vdz}/Si2.xyz | 0 G09/Molecules/{VDZ => vdz}/Si2H6.inp | 0 G09/Molecules/{VDZ => vdz}/Si2H6.out | 0 G09/Molecules/{VDZ => vdz}/Si2H6.xyz | 0 G09/Molecules/{VDZ => vdz}/SiH2_1A1.inp | 0 G09/Molecules/{VDZ => vdz}/SiH2_1A1.out | 0 G09/Molecules/{VDZ => vdz}/SiH2_1A1.xyz | 0 G09/Molecules/{VDZ => vdz}/SiH2_3B1.inp | 0 G09/Molecules/{VDZ => vdz}/SiH2_3B1.out | 0 G09/Molecules/{VDZ => vdz}/SiH2_3B1.xyz | 0 G09/Molecules/{VDZ => vdz}/SiH3.inp | 0 G09/Molecules/{VDZ => vdz}/SiH3.out | 0 G09/Molecules/{VDZ => vdz}/SiH3.xyz | 0 G09/Molecules/{VDZ => vdz}/SiH4.inp | 0 G09/Molecules/{VDZ => vdz}/SiH4.out | 0 G09/Molecules/{VDZ => vdz}/SiH4.xyz | 0 G09/Molecules/{VDZ => vdz}/SiO.inp | 0 G09/Molecules/{VDZ => vdz}/SiO.out | 0 G09/Molecules/{VDZ => vdz}/SiO.xyz | 0 .../{VDZ => vdz}/ccsdt_fc_vdz.template | 0 G09/Molecules/{VDZ => vdz}/create_ezfio.sh | 0 G09/Molecules/{VDZ => vdz}/create_input.sh | 0 G09/Molecules/{VDZ => vdz}/run_g09.sh | 0 G09/Molecules/{VTZ => vtz}/BeH.inp | 0 G09/Molecules/{VTZ => vtz}/BeH.out | 0 G09/Molecules/{VTZ => vtz}/BeH.xyz | 0 G09/Molecules/{VTZ => vtz}/C2H2.inp | 0 G09/Molecules/{VTZ => vtz}/C2H2.out | 0 G09/Molecules/{VTZ => vtz}/C2H2.xyz | 0 G09/Molecules/{VTZ => vtz}/C2H4.inp | 0 G09/Molecules/{VTZ => vtz}/C2H4.out | 0 G09/Molecules/{VTZ => vtz}/C2H4.xyz | 0 G09/Molecules/{VTZ => vtz}/C2H6.inp | 0 G09/Molecules/{VTZ => vtz}/C2H6.out | 0 G09/Molecules/{VTZ => vtz}/C2H6.xyz | 0 G09/Molecules/{VTZ => vtz}/CH.inp | 0 G09/Molecules/{VTZ => vtz}/CH.out | 0 G09/Molecules/{VTZ => vtz}/CH.xyz | 0 G09/Molecules/{VTZ => vtz}/CH2_1A1.inp | 0 G09/Molecules/{VTZ => vtz}/CH2_1A1.out | 0 G09/Molecules/{VTZ => vtz}/CH2_1A1.xyz | 0 G09/Molecules/{VTZ => vtz}/CH2_3B1.inp | 0 G09/Molecules/{VTZ => vtz}/CH2_3B1.out | 0 G09/Molecules/{VTZ => vtz}/CH2_3B1.xyz | 0 G09/Molecules/{VTZ => vtz}/CH3.inp | 0 G09/Molecules/{VTZ => vtz}/CH3.out | 0 G09/Molecules/{VTZ => vtz}/CH3.xyz | 0 G09/Molecules/{VTZ => vtz}/CH3Cl.inp | 0 G09/Molecules/{VTZ => vtz}/CH3Cl.out | 0 G09/Molecules/{VTZ => vtz}/CH3Cl.xyz | 0 G09/Molecules/{VTZ => vtz}/CH3SH.inp | 0 G09/Molecules/{VTZ => vtz}/CH3SH.out | 0 G09/Molecules/{VTZ => vtz}/CH3SH.xyz | 0 G09/Molecules/{VTZ => vtz}/CH4.inp | 0 G09/Molecules/{VTZ => vtz}/CH4.out | 0 G09/Molecules/{VTZ => vtz}/CH4.xyz | 0 G09/Molecules/{VTZ => vtz}/CH4O.inp | 0 G09/Molecules/{VTZ => vtz}/CH4O.out | 0 G09/Molecules/{VTZ => vtz}/CH4O.xyz | 0 G09/Molecules/{VTZ => vtz}/CN.inp | 0 G09/Molecules/{VTZ => vtz}/CN.out | 0 G09/Molecules/{VTZ => vtz}/CN.xyz | 0 G09/Molecules/{VTZ => vtz}/CO.inp | 0 G09/Molecules/{VTZ => vtz}/CO.out | 0 G09/Molecules/{VTZ => vtz}/CO.xyz | 0 G09/Molecules/{VTZ => vtz}/CO2.inp | 0 G09/Molecules/{VTZ => vtz}/CO2.out | 0 G09/Molecules/{VTZ => vtz}/CO2.xyz | 0 G09/Molecules/{VTZ => vtz}/CS.inp | 0 G09/Molecules/{VTZ => vtz}/CS.out | 0 G09/Molecules/{VTZ => vtz}/CS.xyz | 0 G09/Molecules/{VTZ => vtz}/Cl2.inp | 0 G09/Molecules/{VTZ => vtz}/Cl2.out | 0 G09/Molecules/{VTZ => vtz}/Cl2.xyz | 0 G09/Molecules/{VTZ => vtz}/ClF.inp | 0 G09/Molecules/{VTZ => vtz}/ClF.out | 0 G09/Molecules/{VTZ => vtz}/ClF.xyz | 0 G09/Molecules/{VTZ => vtz}/ClO.inp | 0 G09/Molecules/{VTZ => vtz}/ClO.out | 0 G09/Molecules/{VTZ => vtz}/ClO.xyz | 0 G09/Molecules/{VTZ => vtz}/F2.inp | 0 G09/Molecules/{VTZ => vtz}/F2.out | 0 G09/Molecules/{VTZ => vtz}/F2.xyz | 0 G09/Molecules/{VTZ => vtz}/H2CO.inp | 0 G09/Molecules/{VTZ => vtz}/H2CO.out | 0 G09/Molecules/{VTZ => vtz}/H2CO.xyz | 0 G09/Molecules/{VTZ => vtz}/H2O.inp | 0 G09/Molecules/{VTZ => vtz}/H2O.out | 0 G09/Molecules/{VTZ => vtz}/H2O.xyz | 0 G09/Molecules/{VTZ => vtz}/H2O2.inp | 0 G09/Molecules/{VTZ => vtz}/H2O2.out | 0 G09/Molecules/{VTZ => vtz}/H2O2.xyz | 0 G09/Molecules/{VTZ => vtz}/H2S.inp | 0 G09/Molecules/{VTZ => vtz}/H2S.out | 0 G09/Molecules/{VTZ => vtz}/H2S.xyz | 0 G09/Molecules/{VTZ => vtz}/H3COH.inp | 0 G09/Molecules/{VTZ => vtz}/H3COH.out | 0 G09/Molecules/{VTZ => vtz}/H3COH.xyz | 0 G09/Molecules/{VTZ => vtz}/H3CSH.inp | 0 G09/Molecules/{VTZ => vtz}/H3CSH.out | 0 G09/Molecules/{VTZ => vtz}/H3CSH.xyz | 0 G09/Molecules/{VTZ => vtz}/HCN.inp | 0 G09/Molecules/{VTZ => vtz}/HCN.out | 0 G09/Molecules/{VTZ => vtz}/HCN.xyz | 0 G09/Molecules/{VTZ => vtz}/HCO.inp | 0 G09/Molecules/{VTZ => vtz}/HCO.out | 0 G09/Molecules/{VTZ => vtz}/HCO.xyz | 0 G09/Molecules/{VTZ => vtz}/HCl.inp | 0 G09/Molecules/{VTZ => vtz}/HCl.out | 0 G09/Molecules/{VTZ => vtz}/HCl.xyz | 0 G09/Molecules/{VTZ => vtz}/HF.inp | 0 G09/Molecules/{VTZ => vtz}/HF.out | 0 G09/Molecules/{VTZ => vtz}/HF.xyz | 0 G09/Molecules/{VTZ => vtz}/HOCl.inp | 0 G09/Molecules/{VTZ => vtz}/HOCl.out | 0 G09/Molecules/{VTZ => vtz}/HOCl.xyz | 0 G09/Molecules/{VTZ => vtz}/Li2.inp | 0 G09/Molecules/{VTZ => vtz}/Li2.out | 0 G09/Molecules/{VTZ => vtz}/Li2.xyz | 0 G09/Molecules/{VTZ => vtz}/LiF.inp | 0 G09/Molecules/{VTZ => vtz}/LiF.out | 0 G09/Molecules/{VTZ => vtz}/LiF.xyz | 0 G09/Molecules/{VTZ => vtz}/LiH.inp | 0 G09/Molecules/{VTZ => vtz}/LiH.out | 0 G09/Molecules/{VTZ => vtz}/LiH.xyz | 0 G09/Molecules/{VTZ => vtz}/N2.inp | 0 G09/Molecules/{VTZ => vtz}/N2.out | 0 G09/Molecules/{VTZ => vtz}/N2.xyz | 0 G09/Molecules/{VTZ => vtz}/N2H4.inp | 0 G09/Molecules/{VTZ => vtz}/N2H4.out | 0 G09/Molecules/{VTZ => vtz}/N2H4.xyz | 0 G09/Molecules/{VTZ => vtz}/NH.inp | 0 G09/Molecules/{VTZ => vtz}/NH.out | 0 G09/Molecules/{VTZ => vtz}/NH.xyz | 0 G09/Molecules/{VTZ => vtz}/NH2.inp | 0 G09/Molecules/{VTZ => vtz}/NH2.out | 0 G09/Molecules/{VTZ => vtz}/NH2.xyz | 0 G09/Molecules/{VTZ => vtz}/NH3.inp | 0 G09/Molecules/{VTZ => vtz}/NH3.out | 0 G09/Molecules/{VTZ => vtz}/NH3.xyz | 0 G09/Molecules/{VTZ => vtz}/NO.inp | 0 G09/Molecules/{VTZ => vtz}/NO.out | 0 G09/Molecules/{VTZ => vtz}/NO.xyz | 0 G09/Molecules/{VTZ => vtz}/Na2.inp | 0 G09/Molecules/{VTZ => vtz}/Na2.out | 0 G09/Molecules/{VTZ => vtz}/Na2.xyz | 0 G09/Molecules/{VTZ => vtz}/NaCl.inp | 0 G09/Molecules/{VTZ => vtz}/NaCl.out | 0 G09/Molecules/{VTZ => vtz}/NaCl.xyz | 0 G09/Molecules/{VTZ => vtz}/O2.inp | 0 G09/Molecules/{VTZ => vtz}/O2.out | 0 G09/Molecules/{VTZ => vtz}/O2.xyz | 0 G09/Molecules/{VTZ => vtz}/OH.inp | 0 G09/Molecules/{VTZ => vtz}/OH.out | 0 G09/Molecules/{VTZ => vtz}/OH.xyz | 0 G09/Molecules/{VTZ => vtz}/P2.inp | 0 G09/Molecules/{VTZ => vtz}/P2.out | 0 G09/Molecules/{VTZ => vtz}/P2.xyz | 0 G09/Molecules/{VTZ => vtz}/PH2.inp | 0 G09/Molecules/{VTZ => vtz}/PH2.out | 0 G09/Molecules/{VTZ => vtz}/PH2.xyz | 0 G09/Molecules/{VTZ => vtz}/PH3.inp | 0 G09/Molecules/{VTZ => vtz}/PH3.out | 0 G09/Molecules/{VTZ => vtz}/PH3.xyz | 0 G09/Molecules/{VTZ => vtz}/S2.inp | 0 G09/Molecules/{VTZ => vtz}/S2.out | 0 G09/Molecules/{VTZ => vtz}/S2.xyz | 0 G09/Molecules/{VTZ => vtz}/SO.inp | 0 G09/Molecules/{VTZ => vtz}/SO.out | 0 G09/Molecules/{VTZ => vtz}/SO.xyz | 0 G09/Molecules/{VTZ => vtz}/SO2.inp | 0 G09/Molecules/{VTZ => vtz}/SO2.out | 0 G09/Molecules/{VTZ => vtz}/SO2.xyz | 0 G09/Molecules/{VTZ => vtz}/Si2.inp | 0 G09/Molecules/{VTZ => vtz}/Si2.out | 0 G09/Molecules/{VTZ => vtz}/Si2.xyz | 0 G09/Molecules/{VTZ => vtz}/Si2H6.inp | 0 G09/Molecules/{VTZ => vtz}/Si2H6.out | 0 G09/Molecules/{VTZ => vtz}/Si2H6.xyz | 0 G09/Molecules/{VTZ => vtz}/SiH2_1A1.inp | 0 G09/Molecules/{VTZ => vtz}/SiH2_1A1.out | 0 G09/Molecules/{VTZ => vtz}/SiH2_1A1.xyz | 0 G09/Molecules/{VTZ => vtz}/SiH2_3B1.inp | 0 G09/Molecules/{VTZ => vtz}/SiH2_3B1.out | 0 G09/Molecules/{VTZ => vtz}/SiH2_3B1.xyz | 0 G09/Molecules/{VTZ => vtz}/SiH3.inp | 0 G09/Molecules/{VTZ => vtz}/SiH3.out | 0 G09/Molecules/{VTZ => vtz}/SiH3.xyz | 0 G09/Molecules/{VTZ => vtz}/SiH4.inp | 0 G09/Molecules/{VTZ => vtz}/SiH4.out | 0 G09/Molecules/{VTZ => vtz}/SiH4.xyz | 0 G09/Molecules/{VTZ => vtz}/SiO.inp | 0 G09/Molecules/{VTZ => vtz}/SiO.out | 0 G09/Molecules/{VTZ => vtz}/SiO.xyz | 0 .../{VTZ => vtz}/ccsdt_fc_vtz.template | 0 G09/Molecules/{VTZ => vtz}/create_ezfio.sh | 0 G09/Molecules/{VTZ => vtz}/create_input.sh | 0 G09/Molecules/{VTZ => vtz}/run_g09.sh | 0 G09/Molecules/{VTZ => vtz}/slurm-41552.out | 0 G09/data_CC_vdz_g09 | 68 +++++++++++++++++++ G09/data_CC_vtz_g09 | 68 +++++++++++++++++++ G09/data_HF_vdz_g09 | 68 +++++++++++++++++++ G09/data_HF_vtz_g09 | 68 +++++++++++++++++++ G09/list_atoms | 15 ++++ G09/list_molecules | 57 ++++++++++++++++ G09/produce_tables_g09.sh | 27 ++++++++ 448 files changed, 371 insertions(+) rename G09/Atoms/{VDZ => vdz}/Be.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/Be.inp (100%) rename G09/Atoms/{VDZ => vdz}/Be.out (100%) rename G09/Atoms/{VDZ => vdz}/C.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/C.inp (100%) rename G09/Atoms/{VDZ => vdz}/C.out (100%) rename G09/Atoms/{VDZ => vdz}/Cl.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/Cl.inp (100%) rename G09/Atoms/{VDZ => vdz}/Cl.out (100%) rename G09/Atoms/{VDZ => vdz}/F.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/F.inp (100%) rename G09/Atoms/{VDZ => vdz}/F.out (100%) rename G09/Atoms/{VDZ => vdz}/H.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/H.inp (100%) rename G09/Atoms/{VDZ => vdz}/H.out (100%) rename G09/Atoms/{VDZ => vdz}/Li.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/Li.inp (100%) rename G09/Atoms/{VDZ => vdz}/Li.out (100%) rename G09/Atoms/{VDZ => vdz}/Mg.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/Mg.inp (100%) rename G09/Atoms/{VDZ => vdz}/Mg.out (100%) rename G09/Atoms/{VDZ => vdz}/N.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/N.inp (100%) rename G09/Atoms/{VDZ => vdz}/N.out (100%) rename G09/Atoms/{VDZ => vdz}/Na.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/Na.inp (100%) rename G09/Atoms/{VDZ => vdz}/Na.out (100%) rename G09/Atoms/{VDZ => vdz}/O.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/O.inp (100%) rename G09/Atoms/{VDZ => vdz}/O.out (100%) rename G09/Atoms/{VDZ => vdz}/P.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/P.inp (100%) rename G09/Atoms/{VDZ => vdz}/P.out (100%) rename G09/Atoms/{VDZ => vdz}/S.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/S.inp (100%) rename G09/Atoms/{VDZ => vdz}/S.out (100%) rename G09/Atoms/{VDZ => vdz}/Si.g09_zmat (100%) rename G09/Atoms/{VDZ => vdz}/Si.inp (100%) rename G09/Atoms/{VDZ => vdz}/Si.out (100%) rename G09/Atoms/{VDZ => vdz}/ccsdt_fc_vdz.template (100%) rename G09/Atoms/{VDZ => vdz}/create_ezfio.sh (100%) rename G09/Atoms/{VDZ => vdz}/create_input.sh (100%) rename G09/Atoms/{VDZ => vdz}/list_atoms (100%) rename G09/Atoms/{VDZ => vdz}/run_g09.sh (100%) rename G09/Atoms/{VDZ => vdz}/slurm-41712.out (100%) rename G09/Atoms/{VTZ => vtz}/Be.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/Be.inp (100%) rename G09/Atoms/{VTZ => vtz}/Be.out (100%) rename G09/Atoms/{VTZ => vtz}/C.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/C.inp (100%) rename G09/Atoms/{VTZ => vtz}/C.out (100%) rename G09/Atoms/{VTZ => vtz}/Cl.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/Cl.inp (100%) rename G09/Atoms/{VTZ => vtz}/Cl.out (100%) rename G09/Atoms/{VTZ => vtz}/F.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/F.inp (100%) rename G09/Atoms/{VTZ => vtz}/F.out (100%) rename G09/Atoms/{VTZ => vtz}/H.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/H.inp (100%) rename G09/Atoms/{VTZ => vtz}/H.out (100%) rename G09/Atoms/{VTZ => vtz}/Li.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/Li.inp (100%) rename G09/Atoms/{VTZ => vtz}/Li.out (100%) rename G09/Atoms/{VTZ => vtz}/Mg.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/Mg.inp (100%) rename G09/Atoms/{VTZ => vtz}/Mg.out (100%) rename G09/Atoms/{VTZ => vtz}/N.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/N.inp (100%) rename G09/Atoms/{VTZ => vtz}/N.out (100%) rename G09/Atoms/{VTZ => vtz}/Na.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/Na.inp (100%) rename G09/Atoms/{VTZ => vtz}/Na.out (100%) rename G09/Atoms/{VTZ => vtz}/O.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/O.inp (100%) rename G09/Atoms/{VTZ => vtz}/O.out (100%) rename G09/Atoms/{VTZ => vtz}/P.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/P.inp (100%) rename G09/Atoms/{VTZ => vtz}/P.out (100%) rename G09/Atoms/{VTZ => vtz}/S.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/S.inp (100%) rename G09/Atoms/{VTZ => vtz}/S.out (100%) rename G09/Atoms/{VTZ => vtz}/Si.g09_zmat (100%) rename G09/Atoms/{VTZ => vtz}/Si.inp (100%) rename G09/Atoms/{VTZ => vtz}/Si.out (100%) rename G09/Atoms/{VTZ => vtz}/ccsdt_fc_vtz.template (100%) rename G09/Atoms/{VTZ => vtz}/create_ezfio.sh (100%) rename G09/Atoms/{VTZ => vtz}/create_input.sh (100%) rename G09/Atoms/{VTZ => vtz}/list_atoms (100%) rename G09/Atoms/{VTZ => vtz}/run_g09.sh (100%) rename G09/Atoms/{VTZ => vtz}/slurm-41714.out (100%) rename G09/Molecules/{VDZ => vdz}/BeH.inp (100%) rename G09/Molecules/{VDZ => vdz}/BeH.out (100%) rename G09/Molecules/{VDZ => vdz}/BeH.xyz (100%) rename G09/Molecules/{VDZ => vdz}/C2H2.inp (100%) rename G09/Molecules/{VDZ => vdz}/C2H2.out (100%) rename G09/Molecules/{VDZ => vdz}/C2H2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/C2H4.inp (100%) rename G09/Molecules/{VDZ => vdz}/C2H4.out (100%) rename G09/Molecules/{VDZ => vdz}/C2H4.xyz (100%) rename G09/Molecules/{VDZ => vdz}/C2H6.inp (100%) rename G09/Molecules/{VDZ => vdz}/C2H6.out (100%) rename G09/Molecules/{VDZ => vdz}/C2H6.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CH.inp (100%) rename G09/Molecules/{VDZ => vdz}/CH.out (100%) rename G09/Molecules/{VDZ => vdz}/CH.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CH2_1A1.inp (100%) rename G09/Molecules/{VDZ => vdz}/CH2_1A1.out (100%) rename G09/Molecules/{VDZ => vdz}/CH2_1A1.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CH2_3B1.inp (100%) rename G09/Molecules/{VDZ => vdz}/CH2_3B1.out (100%) rename G09/Molecules/{VDZ => vdz}/CH2_3B1.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CH3.inp (100%) rename G09/Molecules/{VDZ => vdz}/CH3.out (100%) rename G09/Molecules/{VDZ => vdz}/CH3.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CH3Cl.inp (100%) rename G09/Molecules/{VDZ => vdz}/CH3Cl.out (100%) rename G09/Molecules/{VDZ => vdz}/CH3Cl.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CH3SH.inp (100%) rename G09/Molecules/{VDZ => vdz}/CH3SH.out (100%) rename G09/Molecules/{VDZ => vdz}/CH3SH.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CH4.inp (100%) rename G09/Molecules/{VDZ => vdz}/CH4.out (100%) rename G09/Molecules/{VDZ => vdz}/CH4.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CH4O.inp (100%) rename G09/Molecules/{VDZ => vdz}/CH4O.out (100%) rename G09/Molecules/{VDZ => vdz}/CH4O.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CN.inp (100%) rename G09/Molecules/{VDZ => vdz}/CN.out (100%) rename G09/Molecules/{VDZ => vdz}/CN.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CO.inp (100%) rename G09/Molecules/{VDZ => vdz}/CO.out (100%) rename G09/Molecules/{VDZ => vdz}/CO.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CO2.inp (100%) rename G09/Molecules/{VDZ => vdz}/CO2.out (100%) rename G09/Molecules/{VDZ => vdz}/CO2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/CS.inp (100%) rename G09/Molecules/{VDZ => vdz}/CS.out (100%) rename G09/Molecules/{VDZ => vdz}/CS.xyz (100%) rename G09/Molecules/{VDZ => vdz}/Cl2.inp (100%) rename G09/Molecules/{VDZ => vdz}/Cl2.out (100%) rename G09/Molecules/{VDZ => vdz}/Cl2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/ClF.inp (100%) rename G09/Molecules/{VDZ => vdz}/ClF.out (100%) rename G09/Molecules/{VDZ => vdz}/ClF.xyz (100%) rename G09/Molecules/{VDZ => vdz}/ClO.inp (100%) rename G09/Molecules/{VDZ => vdz}/ClO.out (100%) rename G09/Molecules/{VDZ => vdz}/ClO.xyz (100%) rename G09/Molecules/{VDZ => vdz}/F2.inp (100%) rename G09/Molecules/{VDZ => vdz}/F2.out (100%) rename G09/Molecules/{VDZ => vdz}/F2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/H2CO.inp (100%) rename G09/Molecules/{VDZ => vdz}/H2CO.out (100%) rename G09/Molecules/{VDZ => vdz}/H2CO.xyz (100%) rename G09/Molecules/{VDZ => vdz}/H2O.inp (100%) rename G09/Molecules/{VDZ => vdz}/H2O.out (100%) rename G09/Molecules/{VDZ => vdz}/H2O.xyz (100%) rename G09/Molecules/{VDZ => vdz}/H2O2.inp (100%) rename G09/Molecules/{VDZ => vdz}/H2O2.out (100%) rename G09/Molecules/{VDZ => vdz}/H2O2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/H2S.inp (100%) rename G09/Molecules/{VDZ => vdz}/H2S.out (100%) rename G09/Molecules/{VDZ => vdz}/H2S.xyz (100%) rename G09/Molecules/{VDZ => vdz}/H3COH.inp (100%) rename G09/Molecules/{VDZ => vdz}/H3COH.out (100%) rename G09/Molecules/{VDZ => vdz}/H3COH.xyz (100%) rename G09/Molecules/{VDZ => vdz}/H3CSH.inp (100%) rename G09/Molecules/{VDZ => vdz}/H3CSH.out (100%) rename G09/Molecules/{VDZ => vdz}/H3CSH.xyz (100%) rename G09/Molecules/{VDZ => vdz}/HCN.inp (100%) rename G09/Molecules/{VDZ => vdz}/HCN.out (100%) rename G09/Molecules/{VDZ => vdz}/HCN.xyz (100%) rename G09/Molecules/{VDZ => vdz}/HCO.inp (100%) rename G09/Molecules/{VDZ => vdz}/HCO.out (100%) rename G09/Molecules/{VDZ => vdz}/HCO.xyz (100%) rename G09/Molecules/{VDZ => vdz}/HCl.inp (100%) rename G09/Molecules/{VDZ => vdz}/HCl.out (100%) rename G09/Molecules/{VDZ => vdz}/HCl.xyz (100%) rename G09/Molecules/{VDZ => vdz}/HF.inp (100%) rename G09/Molecules/{VDZ => vdz}/HF.out (100%) rename G09/Molecules/{VDZ => vdz}/HF.xyz (100%) rename G09/Molecules/{VDZ => vdz}/HOCl.inp (100%) rename G09/Molecules/{VDZ => vdz}/HOCl.out (100%) rename G09/Molecules/{VDZ => vdz}/HOCl.xyz (100%) rename G09/Molecules/{VDZ => vdz}/Li2.inp (100%) rename G09/Molecules/{VDZ => vdz}/Li2.out (100%) rename G09/Molecules/{VDZ => vdz}/Li2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/LiF.inp (100%) rename G09/Molecules/{VDZ => vdz}/LiF.out (100%) rename G09/Molecules/{VDZ => vdz}/LiF.xyz (100%) rename G09/Molecules/{VDZ => vdz}/LiH.inp (100%) rename G09/Molecules/{VDZ => vdz}/LiH.out (100%) rename G09/Molecules/{VDZ => vdz}/LiH.xyz (100%) rename G09/Molecules/{VDZ => vdz}/N2.inp (100%) rename G09/Molecules/{VDZ => vdz}/N2.out (100%) rename G09/Molecules/{VDZ => vdz}/N2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/N2H4.inp (100%) rename G09/Molecules/{VDZ => vdz}/N2H4.out (100%) rename G09/Molecules/{VDZ => vdz}/N2H4.xyz (100%) rename G09/Molecules/{VDZ => vdz}/NH.inp (100%) rename G09/Molecules/{VDZ => vdz}/NH.out (100%) rename G09/Molecules/{VDZ => vdz}/NH.xyz (100%) rename G09/Molecules/{VDZ => vdz}/NH2.inp (100%) rename G09/Molecules/{VDZ => vdz}/NH2.out (100%) rename G09/Molecules/{VDZ => vdz}/NH2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/NH3.inp (100%) rename G09/Molecules/{VDZ => vdz}/NH3.out (100%) rename G09/Molecules/{VDZ => vdz}/NH3.xyz (100%) rename G09/Molecules/{VDZ => vdz}/NO.inp (100%) rename G09/Molecules/{VDZ => vdz}/NO.out (100%) rename G09/Molecules/{VDZ => vdz}/NO.xyz (100%) rename G09/Molecules/{VDZ => vdz}/Na2.inp (100%) rename G09/Molecules/{VDZ => vdz}/Na2.out (100%) rename G09/Molecules/{VDZ => vdz}/Na2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/NaCl.inp (100%) rename G09/Molecules/{VDZ => vdz}/NaCl.out (100%) rename G09/Molecules/{VDZ => vdz}/NaCl.xyz (100%) rename G09/Molecules/{VDZ => vdz}/O2.inp (100%) rename G09/Molecules/{VDZ => vdz}/O2.out (100%) rename G09/Molecules/{VDZ => vdz}/O2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/OH.inp (100%) rename G09/Molecules/{VDZ => vdz}/OH.out (100%) rename G09/Molecules/{VDZ => vdz}/OH.xyz (100%) rename G09/Molecules/{VDZ => vdz}/P2.inp (100%) rename G09/Molecules/{VDZ => vdz}/P2.out (100%) rename G09/Molecules/{VDZ => vdz}/P2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/PH2.inp (100%) rename G09/Molecules/{VDZ => vdz}/PH2.out (100%) rename G09/Molecules/{VDZ => vdz}/PH2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/PH3.inp (100%) rename G09/Molecules/{VDZ => vdz}/PH3.out (100%) rename G09/Molecules/{VDZ => vdz}/PH3.xyz (100%) rename G09/Molecules/{VDZ => vdz}/S2.inp (100%) rename G09/Molecules/{VDZ => vdz}/S2.out (100%) rename G09/Molecules/{VDZ => vdz}/S2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/SO.inp (100%) rename G09/Molecules/{VDZ => vdz}/SO.out (100%) rename G09/Molecules/{VDZ => vdz}/SO.xyz (100%) rename G09/Molecules/{VDZ => vdz}/SO2.inp (100%) rename G09/Molecules/{VDZ => vdz}/SO2.out (100%) rename G09/Molecules/{VDZ => vdz}/SO2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/Si2.inp (100%) rename G09/Molecules/{VDZ => vdz}/Si2.out (100%) rename G09/Molecules/{VDZ => vdz}/Si2.xyz (100%) rename G09/Molecules/{VDZ => vdz}/Si2H6.inp (100%) rename G09/Molecules/{VDZ => vdz}/Si2H6.out (100%) rename G09/Molecules/{VDZ => vdz}/Si2H6.xyz (100%) rename G09/Molecules/{VDZ => vdz}/SiH2_1A1.inp (100%) rename G09/Molecules/{VDZ => vdz}/SiH2_1A1.out (100%) rename G09/Molecules/{VDZ => vdz}/SiH2_1A1.xyz (100%) rename G09/Molecules/{VDZ => vdz}/SiH2_3B1.inp (100%) rename G09/Molecules/{VDZ => vdz}/SiH2_3B1.out (100%) rename G09/Molecules/{VDZ => vdz}/SiH2_3B1.xyz (100%) rename G09/Molecules/{VDZ => vdz}/SiH3.inp (100%) rename G09/Molecules/{VDZ => vdz}/SiH3.out (100%) rename G09/Molecules/{VDZ => vdz}/SiH3.xyz (100%) rename G09/Molecules/{VDZ => vdz}/SiH4.inp (100%) rename G09/Molecules/{VDZ => vdz}/SiH4.out (100%) rename G09/Molecules/{VDZ => vdz}/SiH4.xyz (100%) rename G09/Molecules/{VDZ => vdz}/SiO.inp (100%) rename G09/Molecules/{VDZ => vdz}/SiO.out (100%) rename G09/Molecules/{VDZ => vdz}/SiO.xyz (100%) rename G09/Molecules/{VDZ => vdz}/ccsdt_fc_vdz.template (100%) rename G09/Molecules/{VDZ => vdz}/create_ezfio.sh (100%) rename G09/Molecules/{VDZ => vdz}/create_input.sh (100%) rename G09/Molecules/{VDZ => vdz}/run_g09.sh (100%) rename G09/Molecules/{VTZ => vtz}/BeH.inp (100%) rename G09/Molecules/{VTZ => vtz}/BeH.out (100%) rename G09/Molecules/{VTZ => vtz}/BeH.xyz (100%) rename G09/Molecules/{VTZ => vtz}/C2H2.inp (100%) rename G09/Molecules/{VTZ => vtz}/C2H2.out (100%) rename G09/Molecules/{VTZ => vtz}/C2H2.xyz (100%) 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similarity index 100% rename from G09/Molecules/VTZ/slurm-41552.out rename to G09/Molecules/vtz/slurm-41552.out diff --git a/G09/data_CC_vdz_g09 b/G09/data_CC_vdz_g09 new file mode 100644 index 0000000..9e69fe6 --- /dev/null +++ b/G09/data_CC_vdz_g09 @@ -0,0 +1,68 @@ +Be -0.14616842595D+02 +BeH -0.15188237812D+02 +C -0.37760324327D+02 +C2H2 -0.77108707577D+02 +C2H4 -0.78354582318D+02 +C2H6 -0.79582627286D+02 +CH -0.38379911849D+02 +CH2_1A1 -0.39022428864D+02 +CH2_3B1 -0.39041486776D+02 +CH3 -0.39715947366D+02 +CH3Cl -0.49944005433D+03 +CH4 -0.40387265518D+02 +CN -0.92490344174D+02 +CO -0.11305456271D+03 +CO2 -0.18814771875D+03 +CS -0.43560464203D+03 +Cl -0.45959885015D+03 +Cl2 -0.91926390611D+03 +ClF -0.55919399877D+03 +ClO -0.53457410732D+03 +F -0.99527540939D+02 +F2 -0.19909605301D+03 +H -0.499278403420 +H2CO -0.11421852437D+03 +H2O -0.76241194921D+02 +H2O2 -0.15119371085D+03 +H2S -0.39886509230D+03 +H3COH -0.11542046104D+03 +H3CSH -0.43805495117D+03 +HCN -0.93188167617D+02 +HCO -0.11357595116D+03 +HCl -0.46025461199D+03 +HF -0.10022815608D+03 +HOCl -0.53522898901D+03 +Li -7.43241987968 +Li2 -0.14900633378D+02 +LiF -0.10715492553D+03 +LiH -0.80144188869D+01 +Mg -0.19964117343D+03 +N -0.54478432936D+02 +N2 -0.10927547265D+03 +N2H4 -0.11157050241D+03 +NH -0.55091448548D+02 +NH2 -0.55732869714D+02 +NH3 -0.56402462813D+02 +NO -0.12959804235D+03 +Na -161.853026642 +Na2 -0.32373043273D+03 +NaCl -0.62158857752D+03 +O -0.74909890120D+02 +O2 -0.14998528959D+03 +OH -0.75559315945D+02 +P -0.34079132503D+03 +P2 -0.68172398707D+03 +PH2 -0.34200855280D+03 +PH3 -0.34263762418D+03 +S -0.39760049870D+03 +S2 -0.79533090904D+03 +SO -0.47266249747D+03 +SO2 -0.54771670920D+03 +Si -0.28891503251D+03 +Si2 -0.57792718865D+03 +Si2H6 -0.58161107115D+03 +SiH2_1A1 -0.29013743250D+03 +SiH2_3B1 -0.29010776142D+03 +SiH3 -0.29074824476D+03 +SiH4 -0.29139270607D+03 +SiO -0.36408048254D+03 diff --git a/G09/data_CC_vtz_g09 b/G09/data_CC_vtz_g09 new file mode 100644 index 0000000..94978ad --- /dev/null +++ b/G09/data_CC_vtz_g09 @@ -0,0 +1,68 @@ +Be -0.14618427014D+02 +BeH -0.15195686182D+02 +C -0.37780672288D+02 +C2H2 -0.77187424777D+02 +C2H4 -0.78438651809D+02 +C2H6 -0.79674403076D+02 +CH -0.38410308029D+02 +CH2_1A1 -0.39061274557D+02 +CH2_3B1 -0.39077790529D+02 +CH3 -0.39760940464D+02 +CH3Cl -0.49956590421D+03 +CH4 -0.40438079050D+02 +CN -0.92567381680D+02 +CO -0.11315552855D+03 +CO2 -0.18832717173D+03 +CS -0.43569269106D+03 +Cl -0.45967175706D+03 +Cl2 -0.91942662216D+03 +ClF -0.55937982069D+03 +ClO -0.53473433032D+03 +F -0.99620306531D+02 +F2 -0.19929566025D+03 +H -0.499809811302 +H2CO -0.11433367415D+03 +H2O -0.76332201440D+02 +H2O2 -0.15135850867D+03 +H2S -0.39893538128D+03 +H3COH -0.11555070830D+03 +H3CSH -0.43816891028D+03 +HCN -0.93275068419D+02 +HCO -0.11368404050D+03 +HCl -0.46033719189D+03 +HF -0.10033835076D+03 +HOCl -0.53539466875D+03 +Li -7.43267885824 +Li2 -0.14903171909D+02 +LiF -0.10726353496D+03 +LiH -0.80223156578D+01 +Mg -0.19964707698D+03 +N -0.54514566274D+02 +N2 -0.10937387164D+03 +N2H4 -0.11169862476D+03 +NH -0.55140575957D+02 +NH2 -0.55793569123D+02 +NH3 -0.56473175905D+02 +NO -0.12971694091D+03 +Na -161.857995939 +Na2 -0.32374184885D+03 +NaCl -0.62167841032D+03 +O -0.74973856232D+02 +O2 -0.15012866633D+03 +OH -0.75637659905D+02 +P -0.34082095217D+03 +P2 -0.68180706100D+03 +PH2 -0.34205649591D+03 +PH3 -0.34269244896D+03 +S -0.39765326254D+03 +S2 -0.79545520243D+03 +SO -0.47280969666D+03 +SO2 -0.54797085254D+03 +Si -0.28893303775D+03 +Si2 -0.57797799428D+03 +Si2H6 -0.58169482092D+03 +SiH2_1A1 -0.29017069717D+03 +SiH2_3B1 -0.29013876207D+03 +SiH3 -0.29078647253D+03 +SiH4 -0.29143734995D+03 +SiO -0.36419480876D+03 diff --git a/G09/data_HF_vdz_g09 b/G09/data_HF_vdz_g09 new file mode 100644 index 0000000..e3dae97 --- /dev/null +++ b/G09/data_HF_vdz_g09 @@ -0,0 +1,68 @@ +Be -14.5723376310 +BeH -15.1494410529 +C -37.6824178815 +C2H2 -76.8259233629 +C2H4 -78.0400754939 +C2H6 -79.2349063082 +CH -38.2686899031 +CH2_1A1 -38.8807881466 +CH2_3B1 -38.9214314737 +CH3 -39.5596342594 +CH3Cl -499.117796154 +CH4 -40.1987088666 +CN -92.1964327314 +CO -112.749022634 +CO2 -187.650554012 +CS -435.329516174 +Cl -459.467180438 +Cl2 -918.960946061 +ClF -558.844108818 +ClO -534.251125842 +F -99.3718619401 +F2 -198.687594974 +H -0.499278403420 +H2CO -113.876455008 +H2O -76.0265262687 +H2O2 -150.784210559 +H2S -398.694559396 +H3COH -115.049117052 +H3CSH -437.725534429 +HCN -92.8833943535 +HCO -113.253525917 +HCl -460.089423421 +HF -100.019312518 +HOCl -534.872707056 +Li -7.43241987968 +Li2 -14.8698209829 +LiF -106.945122949 +LiH -7.98368349655 +Mg -199.608296959 +N -54.3884142370 +N2 -108.953974619 +N2H4 -111.186052245 +NH -54.9594292312 +NH2 -55.5626036604 +NH3 -56.1955077685 +NO -129.253576814 +Na -161.853026642 +Na2 -323.704056379 +NaCl -621.433617551 +O -74.7875130746 +O2 -149.608298930 +OH -75.3898114897 +P -340.709013984 +P2 -681.465696773 +PH2 -341.867485182 +PH3 -342.470343938 +S -397.492839610 +S2 -795.049335221 +SO -472.332518694 +SO2 -547.178616963 +Si -288.846436796 +Si2 -577.756319584 +Si2H6 -581.339074077 +SiH2_1A1 -290.018350426 +SiH2_3B1 -290.009753270 +SiH3 -290.623621842 +SiH4 -291.242888037 +SiO -363.789870034 diff --git a/G09/data_HF_vtz_g09 b/G09/data_HF_vtz_g09 new file mode 100644 index 0000000..ab97a73 --- /dev/null +++ b/G09/data_HF_vtz_g09 @@ -0,0 +1,68 @@ +Be -14.5728734683 +BeH -15.1520634336 +C -37.6867080510 +C2H2 -76.8497451593 +C2H4 -78.0637981585 +C2H6 -79.2595545398 +CH -38.2766759531 +CH2_1A1 -38.8917442758 +CH2_3B1 -38.9320398031 +CH3 -39.5728452023 +CH3Cl -499.147538456 +CH4 -40.2132149128 +CN -92.2179193957 +CO -112.780014938 +CO2 -187.706597478 +CS -435.352385868 +Cl -459.479836512 +Cl2 -918.998334741 +ClF -558.900122361 +ClO -534.296487509 +F -99.4009352589 +F2 -198.754873468 +H -0.499809811302 +H2CO -113.911797007 +H2O -76.0567455313 +H2O2 -150.836094251 +H2S -398.712782062 +H3COH -115.088921072 +H3CSH -437.756243637 +HCN -92.9082451344 +HCO -113.286702635 +HCl -460.106681304 +HF -100.057890899 +HOCl -534.918793658 +Li -7.43267885824 +Li2 -14.8715841772 +LiF -106.980120380 +LiH -7.98664775728 +Mg -199.613347406 +N -54.3973578376 +N2 -108.983253708 +N2H4 -111.223609225 +NH -54.9732793879 +NH2 -55.5806435313 +NH3 -56.2173595670 +NO -129.288918187 +Na -161.857995939 +Na2 -323.714559865 +NaCl -621.453539083 +O -74.8056444139 +O2 -149.652797894 +OH -75.4141840338 +P -340.715983797 +P2 -681.489576996 +PH2 -341.881329608 +PH3 -342.487162587 +S -397.503612308 +S2 -795.081006697 +SO -472.384509583 +SO2 -547.285618713 +Si -288.852151488 +Si2 -577.773725037 +Si2H6 -581.370850734 +SiH2_1A1 -290.030181359 +SiH2_3B1 -290.021645441 +SiH3 -290.638696702 +SiH4 -291.260546456 +SiO -363.838708411 diff --git a/G09/list_atoms b/G09/list_atoms new file mode 100644 index 0000000..2c01c8f --- /dev/null +++ b/G09/list_atoms @@ -0,0 +1,15 @@ +list_atom=" +Be +Cl +C +F +H +Li +Mg +Na +N +O +P +Si +S +" diff --git a/G09/list_molecules b/G09/list_molecules new file mode 100644 index 0000000..ddf74ae --- /dev/null +++ b/G09/list_molecules @@ -0,0 +1,57 @@ +list_mol=" +BeH +C2H2 +C2H4 +C2H6 +CH +CH2_1A1 +CH2_3B1 +CH3 +CH3Cl +CH4 +CN +CO +CO2 +CS +Cl2 +ClF +ClO +F2 +H2CO +H2O +H2O2 +H2S +H3COH +H3CSH +HCN +HCO +HCl +HF +HOCl +Li2 +LiF +LiH +N2 +N2H4 +NH +NH2 +NH3 +NO +Na2 +NaCl +O2 +OH +P2 +PH2 +PH3 +S2 +SO +SO2 +Si2 +Si2H6 +SiH2_1A1 +SiH2_3B1 +SiH3 +SiH4 +SiO +" diff --git a/G09/produce_tables_g09.sh b/G09/produce_tables_g09.sh new file mode 100755 index 0000000..14a0328 --- /dev/null +++ b/G09/produce_tables_g09.sh @@ -0,0 +1,27 @@ +source list_molecules +source list_atoms +basis=$1 +rm data_HF_${basis}_g09 +rm data_CC_${basis}_g09 + +for j in $list_mol + do + system=$j + file=Molecules/${basis}/${j}.out + EHF=`grep "E(ROHF) =" $file | cut -d "=" -f 2 | cut -d "A" -f 1` + ECCSDT=`grep "CCSD(T)=" $file | head -1 | cut -d "=" -f 2 | cut -d "A" -f 1` + echo $system $EHF >> data_HF_${basis}_g09 + echo $system $ECCSDT >> data_CC_${basis}_g09 +done + + +for j in $list_atom + do + system=$j + file=Atoms/${basis}/${j}.out + EHF=`grep "E(ROHF) =" $file | cut -d "=" -f 2 | cut -d "A" -f 1` + ECCSDT=`grep "CCSD(T)=" $file | head -1 | cut -d "=" -f 2 | cut -d "A" -f 1` + echo $system $EHF >> data_HF_${basis}_g09 + echo $system $ECCSDT >> data_CC_${basis}_g09 +done +