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seniority/ethylene_cc-pvdz
History
kossoski 99db2784c3 included sCI labels
2022-03-10 17:08:19 +01:00
..
compute_NPE.pl
update
2022-02-17 18:25:19 +01:00
cp_to_manuscript.sh
add scripts
2022-01-28 22:56:12 +01:00
fit_eq_1.gnu
fitting details and corrected ethylene
2022-03-07 15:36:36 +01:00
fit_eq.gnu
fitting details and corrected ethylene
2022-03-07 15:36:36 +01:00
fit_eq.sh
update
2022-02-18 18:24:42 +01:00
force.gnu
update
2022-02-01 20:49:03 +01:00
force.sh
update
2022-02-01 20:49:03 +01:00
freq.gnu
fitting details and corrected ethylene
2022-03-07 15:36:36 +01:00
freq.sh
update
2022-02-01 20:49:03 +01:00
pes_CIo1.5.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_CIo1.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_CIo2.5.dat
update results
2022-01-14 17:05:13 +01:00
pes_CIo2.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_CIo3.5.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_CIo3.dat
update results
2022-01-14 17:05:13 +01:00
pes_CIo4.dat
update
2022-02-28 19:58:30 +01:00
pes_CISD.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_CISDT.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_CISDTQ.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_fci.dat
update
2022-02-28 19:58:30 +01:00
pes_ooCIo1.5.dat
update
2022-02-14 23:00:29 +01:00
pes_ooCIo1.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_ooCIo2.5.dat
update
2022-02-22 19:22:35 +01:00
pes_ooCIo2.dat
several minor corrections
2022-03-09 20:20:46 +01:00
pes_ooCIs0.dat
update
2022-02-20 21:59:09 +01:00
pes_ooCIS.dat
update
2022-02-20 21:59:09 +01:00
pes_ooCISD.dat
update
2022-02-14 23:00:29 +01:00
pes_rhf.dat
update results
2022-01-14 17:05:13 +01:00
pes_s0.dat
update
2022-02-01 20:49:03 +01:00
pes_s2.dat
update
2022-02-07 22:06:27 +01:00
pes_s4.dat
update
2022-02-07 20:14:30 +01:00
plot_distance.gnu
update, still mising SI figs
2022-03-06 00:47:19 +01:00
plot_distance.sh
update, still mising SI figs
2022-03-06 00:47:19 +01:00
plot_eq.sh
add scripts
2022-01-28 22:56:12 +01:00
plot_error_1.gnu
fitting details and corrected ethylene
2022-03-07 15:36:36 +01:00
plot_error.gnu
fitting details and corrected ethylene
2022-03-07 15:36:36 +01:00
plot_error.sh
add scripts
2022-01-28 22:56:12 +01:00
plot_pes_1.gnu
fitting details and corrected ethylene
2022-03-07 15:36:36 +01:00
plot_pes.gnu
included sCI labels
2022-03-10 17:08:19 +01:00
plot_pes.sh
add scripts
2022-01-28 22:56:12 +01:00
plot_stat.gnu
several minor corrections
2022-03-09 20:20:46 +01:00
plot_stat.sh
update
2022-02-07 20:14:30 +01:00
plot.gnu
add scripts
2022-01-28 22:56:12 +01:00
plot.sh
add scripts
2022-01-28 22:56:12 +01:00
run_stat.sh
update
2022-02-07 20:14:30 +01:00
xe.gnu
fitting details and corrected ethylene
2022-03-07 15:36:36 +01:00
xe.sh
add scripts
2022-01-28 22:56:12 +01:00