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da8c1c691e
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B3LYP works
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2021-02-14 21:54:10 +01:00 |
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44dfbef766
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OK with GGA exchange functionals
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2021-02-12 16:47:40 +01:00 |
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a97b1881b7
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OK for PBE and G96 exchange
|
2021-02-12 10:41:01 +01:00 |
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5dd286aa43
|
PBE exchange
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2021-02-11 22:32:48 +01:00 |
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e1bb48eac8
|
fix eDFT for fractional spin
|
2021-01-26 21:28:05 +01:00 |
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e793ceaeca
|
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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469475ef5f
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DCD
|
2020-12-04 13:26:08 +01:00 |
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5b4dd9982c
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fix bug in pCC
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2020-11-05 15:51:33 +01:00 |
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fedc3a5d23
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removing GM correlation energy in qsGW
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2020-11-04 15:25:53 +01:00 |
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64f02d427a
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debug GM correlation energy
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2020-11-04 14:49:45 +01:00 |
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f44ab1eadb
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debug GM correlation energy
|
2020-11-04 14:47:45 +01:00 |
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6061f1b507
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clean up print GW
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2020-11-03 22:07:16 +01:00 |
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5df03b58ac
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bug fix in qsUGW
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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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89cb52a306
|
clean print in HF
|
2020-10-27 12:32:05 +01:00 |
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ff5b9e4e09
|
clean up basis sets
|
2020-10-26 14:52:11 +01:00 |
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2e6662056c
|
working on qsUGW
|
2020-10-21 12:09:18 +02:00 |
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efaf67b649
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FC for CCD
|
2020-10-19 14:20:35 +02:00 |
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a5cf80f709
|
FC for MP3
|
2020-10-19 13:57:56 +02:00 |
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96254cd22d
|
remove examples dir
|
2020-10-14 15:07:35 +02:00 |
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a5bd9c218b
|
ninja
|
2020-10-13 13:44:24 +02:00 |
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85fd543d1b
|
clean up pCCD
|
2020-10-08 17:19:48 +02:00 |
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1abe13c86d
|
Done with UACFDT
|
2020-10-07 22:51:30 +02:00 |
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efbe27068e
|
unrestricted ACFDT
|
2020-10-07 18:26:24 +02:00 |
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dbd15c2dae
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:15:47 +02:00 |
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|
|
9212d69aa2
|
fix bug for zero electrons
|
2020-10-06 15:24:24 +02:00 |
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|
3433e3f99e
|
sf-BSE
|
2020-10-06 14:24:54 +02:00 |
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3d2ca7529f
|
spin flip for CIS and TDHF almost done
|
2020-10-05 16:58:19 +02:00 |
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|
75ece830a6
|
clean up oscillator strength
|
2020-10-04 14:22:38 +02:00 |
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|
563aff8286
|
dipole UHF OK
|
2020-10-04 12:40:44 +02:00 |
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|
5a3c224513
|
dipole RHF OK
|
2020-10-04 09:36:03 +02:00 |
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|
ac6b92d169
|
S^2 for ground state OK
|
2020-10-03 22:16:38 +02:00 |
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|
|
69a0b5193d
|
slow CIS(D) correction (in spinorbital basis)
|
2020-10-01 23:05:23 +02:00 |
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|
ac66ae8ea2
|
corrected bug in spin flip
|
2020-09-30 15:02:48 +02:00 |
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|
680f4cb0e2
|
debugging sf
|
2020-09-30 09:59:18 +02:00 |
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|
c78f891d3c
|
dipole and f OK
|
2020-09-28 22:58:58 +02:00 |
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|
|
28d85ed204
|
unrestricted f
|
2020-09-28 22:24:02 +02:00 |
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|
0e9edb30d2
|
oscillator strength and dipole integrals
|
2020-09-28 21:25:25 +02:00 |
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|
435d44391d
|
clean up unrestricted code for one electron
|
2020-09-25 15:05:06 +02:00 |
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|
875b53b7d0
|
evUGW
|
2020-09-24 22:50:56 +02:00 |
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|
a611ee7442
|
spin flip
|
2020-09-24 16:39:15 +02:00 |
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|
ff58cd17c6
|
UCIS
|
2020-09-24 14:39:37 +02:00 |
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|
8910ead99f
|
big cleaning
|
2020-09-24 11:56:06 +02:00 |
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|
2b1b2096c4
|
graph sol for UGW
|
2020-09-23 14:23:40 +02:00 |
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|
|
ce10bbaf56
|
URPA
|
2020-09-23 09:46:44 +02:00 |
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|
|
11949b84bc
|
update UGW
|
2020-09-21 16:54:38 +02:00 |
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|
|
26cec28a31
|
UMP2
|
2020-09-18 13:52:35 +02:00 |
|
|
|
a61fd351f9
|
fix option mismatch
|
2020-06-17 22:10:08 +02:00 |
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|
9bde47178d
|
BSE2
|
2020-06-16 23:40:21 +02:00 |
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