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all add scripts 2022-01-28 22:56:12 +01:00
Be2_cc-pvqz update PES 2021-11-03 18:08:46 +01:00
Be2_cc-pvtz update, still mising SI figs 2022-03-06 00:47:19 +01:00
benzene_cc-pvdz/GS_HF update 2022-02-03 10:34:08 +01:00
determinants update 2022-02-06 20:22:32 +01:00
ethylene_cc-pvdz fitting details and corrected ethylene 2022-03-07 15:36:36 +01:00
excitation_energies abstract 2022-03-06 15:13:41 +01:00
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F2_cc-pvtz update 2022-02-01 20:49:03 +01:00
H2O_cc-pvdz update 2022-02-18 09:55:37 +01:00
H4_cc-pvdz fitting details and corrected ethylene 2022-03-07 15:36:36 +01:00
H8_cc-pvdz fitting details and corrected ethylene 2022-03-07 15:36:36 +01:00
HF_aug-cc-pvtz update, still mising SI figs 2022-03-06 00:47:19 +01:00
HF_cc-pvdz fitting details and corrected ethylene 2022-03-07 15:36:36 +01:00
HF_cc-pvqz saving work 2022-03-04 22:40:52 +01:00
HF_cc-pvtz fitting details and corrected ethylene 2022-03-07 15:36:36 +01:00
LiH_cc-pvdz update 2022-02-01 20:49:03 +01:00
Manuscript TOC 2022-03-08 10:18:12 +01:00
N2_cc-pvdz update, still mising SI figs 2022-03-06 00:47:19 +01:00
Ne_cc-pvtz add scripts 2022-01-28 22:56:12 +01:00
NPE update 2022-02-22 19:22:35 +01:00
plot_all fitting details and corrected ethylene 2022-03-07 15:36:36 +01:00
README.md update PES 2021-11-03 18:08:46 +01:00

seniority

Core orbitals are frozen in all calculations