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

2019-04-05 12:21:58 +02:00 · 2019-04-05 12:21:58 +02:00 · f0eec872ca
commit f0eec872ca
parent 412fab2084 11c1ee2552
125 changed files with 1053680 additions and 3 deletions
--- a/G09/Large_core/Molecules/avdz/BeH.out
+++ b/G09/Large_core/Molecules/avdz/BeH.out
--- a/G09/Large_core/Molecules/avdz/C2H2.out
+++ b/G09/Large_core/Molecules/avdz/C2H2.out
--- a/G09/Large_core/Molecules/avdz/C2H4.out
+++ b/G09/Large_core/Molecules/avdz/C2H4.out
--- a/G09/Large_core/Molecules/avdz/C2H6.out
+++ b/G09/Large_core/Molecules/avdz/C2H6.out
--- a/G09/Large_core/Molecules/avdz/CH.out
+++ b/G09/Large_core/Molecules/avdz/CH.out
--- a/G09/Large_core/Molecules/avdz/CH2_1A1.out
+++ b/G09/Large_core/Molecules/avdz/CH2_1A1.out
--- a/G09/Large_core/Molecules/avdz/CH2_3B1.out
+++ b/G09/Large_core/Molecules/avdz/CH2_3B1.out
--- a/G09/Large_core/Molecules/avdz/CH3.out
+++ b/G09/Large_core/Molecules/avdz/CH3.out
--- a/G09/Large_core/Molecules/avdz/CH3Cl.out
+++ b/G09/Large_core/Molecules/avdz/CH3Cl.out
--- a/G09/Large_core/Molecules/avdz/CH3SH.out
+++ b/G09/Large_core/Molecules/avdz/CH3SH.out
--- a/G09/Large_core/Molecules/avdz/CH4.out
+++ b/G09/Large_core/Molecules/avdz/CH4.out
--- a/G09/Large_core/Molecules/avdz/CH4O.out
+++ b/G09/Large_core/Molecules/avdz/CH4O.out
--- a/G09/Large_core/Molecules/avdz/CN.out
+++ b/G09/Large_core/Molecules/avdz/CN.out
--- a/G09/Large_core/Molecules/avdz/CO.out
+++ b/G09/Large_core/Molecules/avdz/CO.out
--- a/G09/Large_core/Molecules/avdz/CO2.out
+++ b/G09/Large_core/Molecules/avdz/CO2.out
--- a/G09/Large_core/Molecules/avdz/CS.out
+++ b/G09/Large_core/Molecules/avdz/CS.out
--- a/G09/Large_core/Molecules/avdz/Cl2.out
+++ b/G09/Large_core/Molecules/avdz/Cl2.out
--- a/G09/Large_core/Molecules/avdz/ClF.out
+++ b/G09/Large_core/Molecules/avdz/ClF.out
--- a/G09/Large_core/Molecules/avdz/ClO.out
+++ b/G09/Large_core/Molecules/avdz/ClO.out
--- a/G09/Large_core/Molecules/avdz/F2.out
+++ b/G09/Large_core/Molecules/avdz/F2.out
--- a/G09/Large_core/Molecules/avdz/H2CO.out
+++ b/G09/Large_core/Molecules/avdz/H2CO.out
--- a/G09/Large_core/Molecules/avdz/H2O.out
+++ b/G09/Large_core/Molecules/avdz/H2O.out
--- a/G09/Large_core/Molecules/avdz/H2O2.out
+++ b/G09/Large_core/Molecules/avdz/H2O2.out
--- a/G09/Large_core/Molecules/avdz/H2S.out
+++ b/G09/Large_core/Molecules/avdz/H2S.out
--- a/G09/Large_core/Molecules/avdz/H3COH.out
+++ b/G09/Large_core/Molecules/avdz/H3COH.out
--- a/G09/Large_core/Molecules/avdz/H3CSH.out
+++ b/G09/Large_core/Molecules/avdz/H3CSH.out
--- a/G09/Large_core/Molecules/avdz/HCN.out
+++ b/G09/Large_core/Molecules/avdz/HCN.out
--- a/G09/Large_core/Molecules/avdz/HCO.out
+++ b/G09/Large_core/Molecules/avdz/HCO.out
--- a/G09/Large_core/Molecules/avdz/HCl.out
+++ b/G09/Large_core/Molecules/avdz/HCl.out
--- a/G09/Large_core/Molecules/avdz/HF.out
+++ b/G09/Large_core/Molecules/avdz/HF.out
--- a/G09/Large_core/Molecules/avdz/HOCl.out
+++ b/G09/Large_core/Molecules/avdz/HOCl.out
--- a/G09/Large_core/Molecules/avdz/Li2.out
+++ b/G09/Large_core/Molecules/avdz/Li2.out
--- a/G09/Large_core/Molecules/avdz/LiF.out
+++ b/G09/Large_core/Molecules/avdz/LiF.out
--- a/G09/Large_core/Molecules/avdz/LiH.out
+++ b/G09/Large_core/Molecules/avdz/LiH.out
--- a/G09/Large_core/Molecules/avdz/N2.out
+++ b/G09/Large_core/Molecules/avdz/N2.out
--- a/G09/Large_core/Molecules/avdz/N2H4.out
+++ b/G09/Large_core/Molecules/avdz/N2H4.out
--- a/G09/Large_core/Molecules/avdz/NH.out
+++ b/G09/Large_core/Molecules/avdz/NH.out
--- a/G09/Large_core/Molecules/avdz/NH2.out
+++ b/G09/Large_core/Molecules/avdz/NH2.out
--- a/G09/Large_core/Molecules/avdz/NH3.out
+++ b/G09/Large_core/Molecules/avdz/NH3.out
--- a/G09/Large_core/Molecules/avdz/NO.out
+++ b/G09/Large_core/Molecules/avdz/NO.out
--- a/G09/Large_core/Molecules/avdz/Na2.out
+++ b/G09/Large_core/Molecules/avdz/Na2.out
--- a/G09/Large_core/Molecules/avdz/NaCl.out
+++ b/G09/Large_core/Molecules/avdz/NaCl.out
--- a/G09/Large_core/Molecules/avdz/O2.out
+++ b/G09/Large_core/Molecules/avdz/O2.out
--- a/G09/Large_core/Molecules/avdz/OH.out
+++ b/G09/Large_core/Molecules/avdz/OH.out
--- a/G09/Large_core/Molecules/avdz/P2.out
+++ b/G09/Large_core/Molecules/avdz/P2.out
--- a/G09/Large_core/Molecules/avdz/PH2.out
+++ b/G09/Large_core/Molecules/avdz/PH2.out
--- a/G09/Large_core/Molecules/avdz/PH3.out
+++ b/G09/Large_core/Molecules/avdz/PH3.out
--- a/G09/Large_core/Molecules/avdz/S2.out
+++ b/G09/Large_core/Molecules/avdz/S2.out
--- a/G09/Large_core/Molecules/avdz/SO.out
+++ b/G09/Large_core/Molecules/avdz/SO.out
--- a/G09/Large_core/Molecules/avdz/SO2.out
+++ b/G09/Large_core/Molecules/avdz/SO2.out
--- a/G09/Large_core/Molecules/avdz/Si2.out
+++ b/G09/Large_core/Molecules/avdz/Si2.out
--- a/G09/Large_core/Molecules/avdz/Si2H6.out
+++ b/G09/Large_core/Molecules/avdz/Si2H6.out
--- a/G09/Large_core/Molecules/avdz/SiH2_1A1.out
+++ b/G09/Large_core/Molecules/avdz/SiH2_1A1.out
--- a/G09/Large_core/Molecules/avdz/SiH2_3B1.out
+++ b/G09/Large_core/Molecules/avdz/SiH2_3B1.out
--- a/G09/Large_core/Molecules/avdz/SiH3.out
+++ b/G09/Large_core/Molecules/avdz/SiH3.out
--- a/G09/Large_core/Molecules/avdz/SiH4.out
+++ b/G09/Large_core/Molecules/avdz/SiH4.out
--- a/G09/Large_core/Molecules/avdz/SiO.out
+++ b/G09/Large_core/Molecules/avdz/SiO.out
--- a/G09/Large_core/Molecules/avdz/slurm-42958.out
+++ b/G09/Large_core/Molecules/avdz/slurm-42958.out
--- a/G09/Large_core/Molecules/avqz/slurm-42971.out
+++ b/G09/Large_core/Molecules/avqz/slurm-42971.out
@ -0,0 +1 @@
 ls: cannot access *.inp: No such file or directory
--- a/G09/Large_core/Molecules/avtz/BeH.out
+++ b/G09/Large_core/Molecules/avtz/BeH.out
--- a/G09/Large_core/Molecules/avtz/C2H2.out
+++ b/G09/Large_core/Molecules/avtz/C2H2.out
--- a/G09/Large_core/Molecules/avtz/C2H4.out
+++ b/G09/Large_core/Molecules/avtz/C2H4.out
--- a/G09/Large_core/Molecules/avtz/C2H6.out
+++ b/G09/Large_core/Molecules/avtz/C2H6.out
--- a/G09/Large_core/Molecules/avtz/CH.out
+++ b/G09/Large_core/Molecules/avtz/CH.out
--- a/G09/Large_core/Molecules/avtz/CH2_1A1.out
+++ b/G09/Large_core/Molecules/avtz/CH2_1A1.out
--- a/G09/Large_core/Molecules/avtz/CH2_3B1.out
+++ b/G09/Large_core/Molecules/avtz/CH2_3B1.out
--- a/G09/Large_core/Molecules/avtz/CH3.out
+++ b/G09/Large_core/Molecules/avtz/CH3.out
--- a/G09/Large_core/Molecules/avtz/CH3Cl.out
+++ b/G09/Large_core/Molecules/avtz/CH3Cl.out
--- a/G09/Large_core/Molecules/avtz/CH3SH.out
+++ b/G09/Large_core/Molecules/avtz/CH3SH.out
--- a/G09/Large_core/Molecules/avtz/CH4.out
+++ b/G09/Large_core/Molecules/avtz/CH4.out
--- a/G09/Large_core/Molecules/avtz/CH4O.out
+++ b/G09/Large_core/Molecules/avtz/CH4O.out
--- a/G09/Large_core/Molecules/avtz/CN.out
+++ b/G09/Large_core/Molecules/avtz/CN.out
--- a/G09/Large_core/Molecules/avtz/CO.out
+++ b/G09/Large_core/Molecules/avtz/CO.out
--- a/G09/Large_core/Molecules/avtz/CO2.out
+++ b/G09/Large_core/Molecules/avtz/CO2.out
--- a/G09/Large_core/Molecules/avtz/CS.out
+++ b/G09/Large_core/Molecules/avtz/CS.out
--- a/G09/Large_core/Molecules/avtz/Cl2.out
+++ b/G09/Large_core/Molecules/avtz/Cl2.out
--- a/G09/Large_core/Molecules/avtz/ClF.out
+++ b/G09/Large_core/Molecules/avtz/ClF.out
--- a/G09/Large_core/Molecules/avtz/ClO.out
+++ b/G09/Large_core/Molecules/avtz/ClO.out
--- a/G09/Large_core/Molecules/avtz/F2.out
+++ b/G09/Large_core/Molecules/avtz/F2.out
--- a/G09/Large_core/Molecules/avtz/H2CO.out
+++ b/G09/Large_core/Molecules/avtz/H2CO.out
--- a/G09/Large_core/Molecules/avtz/H2O.out
+++ b/G09/Large_core/Molecules/avtz/H2O.out
--- a/G09/Large_core/Molecules/avtz/H2O2.out
+++ b/G09/Large_core/Molecules/avtz/H2O2.out
--- a/G09/Large_core/Molecules/avtz/H2S.out
+++ b/G09/Large_core/Molecules/avtz/H2S.out
--- a/G09/Large_core/Molecules/avtz/H3COH.out
+++ b/G09/Large_core/Molecules/avtz/H3COH.out
--- a/G09/Large_core/Molecules/avtz/H3CSH.out
+++ b/G09/Large_core/Molecules/avtz/H3CSH.out
--- a/G09/Large_core/Molecules/avtz/HCN.out
+++ b/G09/Large_core/Molecules/avtz/HCN.out
--- a/G09/Large_core/Molecules/avtz/HCO.out
+++ b/G09/Large_core/Molecules/avtz/HCO.out
--- a/G09/Large_core/Molecules/avtz/HCl.out
+++ b/G09/Large_core/Molecules/avtz/HCl.out
--- a/G09/Large_core/Molecules/avtz/HF.out
+++ b/G09/Large_core/Molecules/avtz/HF.out
--- a/G09/Large_core/Molecules/avtz/HOCl.out
+++ b/G09/Large_core/Molecules/avtz/HOCl.out
--- a/G09/Large_core/Molecules/avtz/Li2.out
+++ b/G09/Large_core/Molecules/avtz/Li2.out
--- a/G09/Large_core/Molecules/avtz/LiF.out
+++ b/G09/Large_core/Molecules/avtz/LiF.out
--- a/G09/Large_core/Molecules/avtz/LiH.out
+++ b/G09/Large_core/Molecules/avtz/LiH.out
--- a/G09/Large_core/Molecules/avtz/N2.out
+++ b/G09/Large_core/Molecules/avtz/N2.out
--- a/G09/Large_core/Molecules/avtz/N2H4.out
+++ b/G09/Large_core/Molecules/avtz/N2H4.out
--- a/G09/Large_core/Molecules/avtz/NH.out
+++ b/G09/Large_core/Molecules/avtz/NH.out
--- a/G09/Large_core/Molecules/avtz/NH2.out
+++ b/G09/Large_core/Molecules/avtz/NH2.out
--- a/G09/Large_core/Molecules/avtz/NH3.out
+++ b/G09/Large_core/Molecules/avtz/NH3.out
--- a/G09/Large_core/Molecules/avtz/NO.out
+++ b/G09/Large_core/Molecules/avtz/NO.out
--- a/G09/Large_core/Molecules/avtz/Na2.out
+++ b/G09/Large_core/Molecules/avtz/Na2.out
--- a/Show More
+++ b/Show More
		`@ -0,0 +1 @@`
							`ls: cannot access *.inp: No such file or directory`