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372a1a3b0e
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dipole in UKS
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2021-03-25 11:05:56 +01:00 |
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ed2992bc85
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clean up qsGW print
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2021-03-23 22:35:46 +01:00 |
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72470287f7
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UG0F2
|
2021-03-08 17:00:05 +01:00 |
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ab7cf0401e
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qsGF2
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2021-03-05 22:34:48 +01:00 |
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cecaf03c57
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static screening
|
2021-03-05 17:29:52 +01:00 |
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75ec2443c1
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stability analysis
|
2021-03-03 11:37:46 +01:00 |
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a7594c270a
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UPBE
|
2021-02-26 09:55:10 +01:00 |
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5dd286aa43
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PBE exchange
|
2021-02-11 22:32:48 +01:00 |
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96e3dfe5e0
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guess mix in eDFT
|
2021-01-31 23:24:25 +01:00 |
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e1bb48eac8
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fix eDFT for fractional spin
|
2021-01-26 21:28:05 +01:00 |
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e793ceaeca
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BCCD start
|
2021-01-05 15:51:52 +01:00 |
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e0a28f71bd
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print qsUGW
|
2020-12-10 09:19:58 +01:00 |
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5b4dd9982c
|
fix bug in pCC
|
2020-11-05 15:51:33 +01:00 |
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5df03b58ac
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bug fix in qsUGW
|
2020-11-03 21:47:57 +01:00 |
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fc4a062326
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mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
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ff5b9e4e09
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clean up basis sets
|
2020-10-26 14:52:11 +01:00 |
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2e6662056c
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working on qsUGW
|
2020-10-21 12:09:18 +02:00 |
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a5cf80f709
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FC for MP3
|
2020-10-19 13:57:56 +02:00 |
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cd4f187c9b
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xyz files
|
2020-10-12 14:30:00 +02:00 |
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