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39edb33dcb
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change print HOMO LUMO in UHF and G0W0
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2023-12-26 12:37:56 +01:00 |
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Pierre-Francois Loos
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1c7a98ba0e
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fix bug in PyDuck
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2023-12-14 11:16:44 +01:00 |
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ebd00ae525
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clean up print excitation energy
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2023-11-22 10:07:23 +01:00 |
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9388a0d290
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adding S2 in qsGGW and qsUGW
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2023-11-20 12:03:36 +01:00 |
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7a7f3888a2
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S components for UHF
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2023-11-15 21:58:32 +01:00 |
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94cc75309e
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AO <-> MO modifs
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2023-11-08 22:58:55 +01:00 |
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9aa5891f60
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modifs HF prints
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2023-11-08 10:48:54 +01:00 |
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4eaf01c81a
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fix typo in ROHF print
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2023-09-06 13:23:25 +02:00 |
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a2c38aa03b
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remove COHSEX and modify phLR in GW routines
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2023-07-18 14:59:18 +02:00 |
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f44ab1eadb
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debug GM correlation energy
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2020-11-04 14:47:45 +01:00 |
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89cb52a306
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clean print in HF
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2020-10-27 12:32:05 +01:00 |
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a5cf80f709
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FC for MP3
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2020-10-19 13:57:56 +02:00 |
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3d2ca7529f
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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563aff8286
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dipole UHF OK
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2020-10-04 12:40:44 +02:00 |
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ac6b92d169
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S^2 for ground state OK
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2020-10-03 22:16:38 +02:00 |
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69a0b5193d
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slow CIS(D) correction (in spinorbital basis)
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2020-10-01 23:05:23 +02:00 |
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2a498658b3
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major modification for makefiles
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2020-09-30 00:10:57 +02:00 |
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