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seniority/H8_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.sh
update
2022-02-06 20:22:32 +01:00
fit_eq.gnu
update
2022-02-17 18:25:19 +01:00
fit_eq.sh
update
2022-02-18 09:55:37 +01:00
force.gnu
several minor corrections
2022-03-09 20:20:46 +01:00
force.sh
update
2022-02-01 20:49:03 +01:00
freq.gnu
update scripts
2022-03-06 18:39:51 +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 PECs
2022-01-28 20:46:59 +01:00
pes_CIo2.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_CIo3.5.dat
update
2022-02-01 20:49:03 +01:00
pes_CIo3.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_CIo4.dat
update
2022-02-01 20:49:03 +01:00
pes_CISD.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_CISDT.dat
update
2022-02-06 20:22:32 +01:00
pes_CISDTQ_1.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_CISDTQ_2.dat
update
2022-02-01 20:49:03 +01:00
pes_CISDTQ_3.dat
update
2022-02-03 10:34:08 +01:00
pes_CISDTQ.dat
Sup Inf
2022-03-06 20:50:46 +01:00
pes_fci.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_ooCIo1_1.dat
update
2022-02-04 20:11:34 +01:00
pes_ooCIo1.5.dat
saving work
2022-02-25 19:48:45 +01:00
pes_ooCIo1.dat
update
2022-02-14 23:00:29 +01:00
pes_ooCIo2_1.dat
update
2022-02-18 18:24:42 +01:00
pes_ooCIo2.5_1.dat
saving work
2022-03-04 19:54:47 +01:00
pes_ooCIo2.dat
few modifications
2022-03-07 12:41:46 +01:00
pes_ooCIs0.dat
update scripts
2022-03-06 18:39:51 +01:00
pes_ooCIS.dat
update
2022-02-17 18:25:19 +01:00
pes_ooCISD.dat
update, still mising SI figs
2022-03-06 00:47:19 +01:00
pes_orbital_energy_1.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_2.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_3.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_4.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_5.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_6.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_7.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_8.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_9.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_10.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_11.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_12.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_13.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_14.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_15.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_16.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_17.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_18.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_19.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_20.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_21.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_22.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_23.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_24.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_25.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_26.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_27.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_orbital_energy_28.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_rhf.dat
update PECs
2022-01-28 20:46:59 +01:00
pes_s0.dat
update
2022-02-01 20:49:03 +01:00
pes_s2.dat
update
2022-02-01 20:49:03 +01:00
pes_s4.dat
update
2022-02-07 22:06:27 +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_error.gnu
update, still mising SI figs
2022-03-06 00:47:19 +01:00
plot_error.sh
add scripts
2022-01-28 22:56:12 +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
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