produced total energies in vdz and vtz for g09

2019-03-27 11:46:26 +01:00 · 2019-03-27 11:46:26 +01:00 · f1e4015e88
commit f1e4015e88
parent e3dced28a5
448 changed files with 371 additions and 0 deletions
--- a/G09/Atoms/vdz/Be.g09_zmat
+++ b/G09/Atoms/vdz/Be.g09_zmat
--- a/G09/Atoms/vdz/Be.inp
+++ b/G09/Atoms/vdz/Be.inp
--- a/G09/Atoms/vdz/Be.out
+++ b/G09/Atoms/vdz/Be.out
--- a/G09/Atoms/vdz/C.g09_zmat
+++ b/G09/Atoms/vdz/C.g09_zmat
--- a/G09/Atoms/vdz/C.inp
+++ b/G09/Atoms/vdz/C.inp
--- a/G09/Atoms/vdz/C.out
+++ b/G09/Atoms/vdz/C.out
--- a/G09/Atoms/vdz/Cl.g09_zmat
+++ b/G09/Atoms/vdz/Cl.g09_zmat
--- a/G09/Atoms/vdz/Cl.inp
+++ b/G09/Atoms/vdz/Cl.inp
--- a/G09/Atoms/vdz/Cl.out
+++ b/G09/Atoms/vdz/Cl.out
--- a/G09/Atoms/vdz/F.g09_zmat
+++ b/G09/Atoms/vdz/F.g09_zmat
--- a/G09/Atoms/vdz/F.inp
+++ b/G09/Atoms/vdz/F.inp
--- a/G09/Atoms/vdz/F.out
+++ b/G09/Atoms/vdz/F.out
--- a/G09/Atoms/vdz/H.g09_zmat
+++ b/G09/Atoms/vdz/H.g09_zmat
--- a/G09/Atoms/vdz/H.inp
+++ b/G09/Atoms/vdz/H.inp
--- a/G09/Atoms/vdz/H.out
+++ b/G09/Atoms/vdz/H.out
--- a/G09/Atoms/vdz/Li.g09_zmat
+++ b/G09/Atoms/vdz/Li.g09_zmat
--- a/G09/Atoms/vdz/Li.inp
+++ b/G09/Atoms/vdz/Li.inp
--- a/G09/Atoms/vdz/Li.out
+++ b/G09/Atoms/vdz/Li.out
--- a/G09/Atoms/vdz/Mg.g09_zmat
+++ b/G09/Atoms/vdz/Mg.g09_zmat
--- a/G09/Atoms/vdz/Mg.inp
+++ b/G09/Atoms/vdz/Mg.inp
--- a/G09/Atoms/vdz/Mg.out
+++ b/G09/Atoms/vdz/Mg.out
--- a/G09/Atoms/vdz/N.g09_zmat
+++ b/G09/Atoms/vdz/N.g09_zmat
--- a/G09/Atoms/vdz/N.inp
+++ b/G09/Atoms/vdz/N.inp
--- a/G09/Atoms/vdz/N.out
+++ b/G09/Atoms/vdz/N.out
--- a/G09/Atoms/vdz/Na.g09_zmat
+++ b/G09/Atoms/vdz/Na.g09_zmat
--- a/G09/Atoms/vdz/Na.inp
+++ b/G09/Atoms/vdz/Na.inp
--- a/G09/Atoms/vdz/Na.out
+++ b/G09/Atoms/vdz/Na.out
--- a/G09/Atoms/vdz/O.g09_zmat
+++ b/G09/Atoms/vdz/O.g09_zmat
--- a/G09/Atoms/vdz/O.inp
+++ b/G09/Atoms/vdz/O.inp
--- a/G09/Atoms/vdz/O.out
+++ b/G09/Atoms/vdz/O.out
--- a/G09/Atoms/vdz/P.g09_zmat
+++ b/G09/Atoms/vdz/P.g09_zmat
--- a/G09/Atoms/vdz/P.inp
+++ b/G09/Atoms/vdz/P.inp
--- a/G09/Atoms/vdz/P.out
+++ b/G09/Atoms/vdz/P.out
--- a/G09/Atoms/vdz/S.g09_zmat
+++ b/G09/Atoms/vdz/S.g09_zmat
--- a/G09/Atoms/vdz/S.inp
+++ b/G09/Atoms/vdz/S.inp
--- a/G09/Atoms/vdz/S.out
+++ b/G09/Atoms/vdz/S.out
--- a/G09/Atoms/vdz/Si.g09_zmat
+++ b/G09/Atoms/vdz/Si.g09_zmat
--- a/G09/Atoms/vdz/Si.inp
+++ b/G09/Atoms/vdz/Si.inp
--- a/G09/Atoms/vdz/Si.out
+++ b/G09/Atoms/vdz/Si.out
--- a/G09/Atoms/vdz/ccsdt_fc_vdz.template
+++ b/G09/Atoms/vdz/ccsdt_fc_vdz.template
--- a/G09/Atoms/vdz/create_ezfio.sh
+++ b/G09/Atoms/vdz/create_ezfio.sh
--- a/G09/Atoms/vdz/create_input.sh
+++ b/G09/Atoms/vdz/create_input.sh
--- a/G09/Atoms/vdz/list_atoms
+++ b/G09/Atoms/vdz/list_atoms
--- a/G09/Atoms/vdz/run_g09.sh
+++ b/G09/Atoms/vdz/run_g09.sh
--- a/G09/Atoms/vdz/slurm-41712.out
+++ b/G09/Atoms/vdz/slurm-41712.out
--- a/G09/Atoms/vtz/Be.g09_zmat
+++ b/G09/Atoms/vtz/Be.g09_zmat
--- a/G09/Atoms/vtz/Be.inp
+++ b/G09/Atoms/vtz/Be.inp
--- a/G09/Atoms/vtz/Be.out
+++ b/G09/Atoms/vtz/Be.out
--- a/G09/Atoms/vtz/C.g09_zmat
+++ b/G09/Atoms/vtz/C.g09_zmat
--- a/G09/Atoms/vtz/C.inp
+++ b/G09/Atoms/vtz/C.inp
--- a/G09/Atoms/vtz/C.out
+++ b/G09/Atoms/vtz/C.out
--- a/G09/Atoms/vtz/Cl.g09_zmat
+++ b/G09/Atoms/vtz/Cl.g09_zmat
--- a/G09/Atoms/vtz/Cl.inp
+++ b/G09/Atoms/vtz/Cl.inp
--- a/G09/Atoms/vtz/Cl.out
+++ b/G09/Atoms/vtz/Cl.out
--- a/G09/Atoms/vtz/F.g09_zmat
+++ b/G09/Atoms/vtz/F.g09_zmat
--- a/G09/Atoms/vtz/F.inp
+++ b/G09/Atoms/vtz/F.inp
--- a/G09/Atoms/vtz/F.out
+++ b/G09/Atoms/vtz/F.out
--- a/G09/Atoms/vtz/H.g09_zmat
+++ b/G09/Atoms/vtz/H.g09_zmat
--- a/G09/Atoms/vtz/H.inp
+++ b/G09/Atoms/vtz/H.inp
--- a/G09/Atoms/vtz/H.out
+++ b/G09/Atoms/vtz/H.out
--- a/G09/Atoms/vtz/Li.g09_zmat
+++ b/G09/Atoms/vtz/Li.g09_zmat
--- a/G09/Atoms/vtz/Li.inp
+++ b/G09/Atoms/vtz/Li.inp
--- a/G09/Atoms/vtz/Li.out
+++ b/G09/Atoms/vtz/Li.out
--- a/G09/Atoms/vtz/Mg.g09_zmat
+++ b/G09/Atoms/vtz/Mg.g09_zmat
--- a/G09/Atoms/vtz/Mg.inp
+++ b/G09/Atoms/vtz/Mg.inp
--- a/G09/Atoms/vtz/Mg.out
+++ b/G09/Atoms/vtz/Mg.out
--- a/G09/Atoms/vtz/N.g09_zmat
+++ b/G09/Atoms/vtz/N.g09_zmat
--- a/G09/Atoms/vtz/N.inp
+++ b/G09/Atoms/vtz/N.inp
--- a/G09/Atoms/vtz/N.out
+++ b/G09/Atoms/vtz/N.out
--- a/G09/Atoms/vtz/Na.g09_zmat
+++ b/G09/Atoms/vtz/Na.g09_zmat
--- a/G09/Atoms/vtz/Na.inp
+++ b/G09/Atoms/vtz/Na.inp
--- a/G09/Atoms/vtz/Na.out
+++ b/G09/Atoms/vtz/Na.out
--- a/G09/Atoms/vtz/O.g09_zmat
+++ b/G09/Atoms/vtz/O.g09_zmat
--- a/G09/Atoms/vtz/O.inp
+++ b/G09/Atoms/vtz/O.inp
--- a/G09/Atoms/vtz/O.out
+++ b/G09/Atoms/vtz/O.out
--- a/G09/Atoms/vtz/P.g09_zmat
+++ b/G09/Atoms/vtz/P.g09_zmat
--- a/G09/Atoms/vtz/P.inp
+++ b/G09/Atoms/vtz/P.inp
--- a/G09/Atoms/vtz/P.out
+++ b/G09/Atoms/vtz/P.out
--- a/G09/Atoms/vtz/S.g09_zmat
+++ b/G09/Atoms/vtz/S.g09_zmat
--- a/G09/Atoms/vtz/S.inp
+++ b/G09/Atoms/vtz/S.inp
--- a/G09/Atoms/vtz/S.out
+++ b/G09/Atoms/vtz/S.out
--- a/G09/Atoms/vtz/Si.g09_zmat
+++ b/G09/Atoms/vtz/Si.g09_zmat
--- a/G09/Atoms/vtz/Si.inp
+++ b/G09/Atoms/vtz/Si.inp
--- a/G09/Atoms/vtz/Si.out
+++ b/G09/Atoms/vtz/Si.out
--- a/G09/Atoms/vtz/ccsdt_fc_vtz.template
+++ b/G09/Atoms/vtz/ccsdt_fc_vtz.template
--- a/G09/Atoms/vtz/create_ezfio.sh
+++ b/G09/Atoms/vtz/create_ezfio.sh
--- a/G09/Atoms/vtz/create_input.sh
+++ b/G09/Atoms/vtz/create_input.sh
--- a/G09/Atoms/vtz/list_atoms
+++ b/G09/Atoms/vtz/list_atoms
--- a/G09/Atoms/vtz/run_g09.sh
+++ b/G09/Atoms/vtz/run_g09.sh
--- a/G09/Atoms/vtz/slurm-41714.out
+++ b/G09/Atoms/vtz/slurm-41714.out
--- a/G09/Molecules/vdz/BeH.inp
+++ b/G09/Molecules/vdz/BeH.inp
--- a/G09/Molecules/vdz/BeH.out
+++ b/G09/Molecules/vdz/BeH.out
--- a/G09/Molecules/vdz/BeH.xyz
+++ b/G09/Molecules/vdz/BeH.xyz
--- a/G09/Molecules/vdz/C2H2.inp
+++ b/G09/Molecules/vdz/C2H2.inp
--- a/G09/Molecules/vdz/C2H2.out
+++ b/G09/Molecules/vdz/C2H2.out
--- a/G09/Molecules/vdz/C2H2.xyz
+++ b/G09/Molecules/vdz/C2H2.xyz
--- a/G09/Molecules/vdz/C2H4.inp
+++ b/G09/Molecules/vdz/C2H4.inp
--- a/G09/Molecules/vdz/C2H4.out
+++ b/G09/Molecules/vdz/C2H4.out
--- a/G09/Molecules/vdz/C2H4.xyz
+++ b/G09/Molecules/vdz/C2H4.xyz
--- a/G09/Molecules/vdz/C2H6.inp
+++ b/G09/Molecules/vdz/C2H6.inp
--- a/Show More
+++ b/Show More