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72470287f7
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UG0F2
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2021-03-08 17:00:05 +01:00 |
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7fd5abe76f
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clean up GM again
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2021-03-06 23:08:43 +01:00 |
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cecaf03c57
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static screening
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2021-03-05 17:29:52 +01:00 |
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75ec2443c1
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stability analysis
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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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272e47ed27
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UVWN3 for Gaussian B3LYP
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2021-02-25 10:55:08 +01:00 |
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144b5904cb
|
fix small bug
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2021-02-15 21:44:24 +01:00 |
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0f28af6d50
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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692962fac2
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fix bug
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2021-02-13 22:48:32 +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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5dd286aa43
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PBE exchange
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2021-02-11 22:32:48 +01:00 |
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96e3dfe5e0
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guess mix in eDFT
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2021-01-31 23:24:25 +01:00 |
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e1bb48eac8
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fix eDFT for fractional spin
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2021-01-26 21:28:05 +01:00 |
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e0a28f71bd
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print qsUGW
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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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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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5df03b58ac
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bug fix in qsUGW
|
2020-11-03 21:47:57 +01:00 |
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fc4a062326
|
mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
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ff5b9e4e09
|
clean up basis sets
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2020-10-26 14:52:11 +01:00 |
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e26c052a17
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print qsUGW
|
2020-10-21 20:53:36 +02:00 |
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b75798078b
|
qsUGW works
|
2020-10-21 12:58:37 +02:00 |
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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
|
FC for MP3
|
2020-10-19 13:57:56 +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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3a6142a70b
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:53:14 +02:00 |
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3433e3f99e
|
sf-BSE
|
2020-10-06 14:24:54 +02:00 |
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73e6c58852
|
S^2 spin flip almost OK
|
2020-10-05 23:00:56 +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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ac6b92d169
|
S^2 for ground state OK
|
2020-10-03 22:16:38 +02:00 |
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c15ea00351
|
CIS(D) sligntly faster
|
2020-10-02 13:42:21 +02:00 |
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680f4cb0e2
|
debugging sf
|
2020-09-30 09:59:18 +02:00 |
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2a498658b3
|
major modification for makefiles
|
2020-09-30 00:10:57 +02:00 |
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c6769b0f1c
|
dipole and f OK
|
2020-09-28 23:19:26 +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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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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08f3567d20
|
sf-BSE
|
2020-09-23 22:48:54 +02:00 |
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2b1b2096c4
|
graph sol for UGW
|
2020-09-23 14:23:40 +02:00 |
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2b7f31a340
|
BSE and spin
|
2020-09-22 23:46:33 +02:00 |
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b8bf488a9a
|
spin conserved and spin flip
|
2020-09-22 23:08:47 +02:00 |
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|
2a6f83dbf9
|
UBSE
|
2020-09-22 22:13:51 +02:00 |
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282cbcb517
|
UG0W0 OK
|
2020-09-22 15:32:26 +02:00 |
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|
26cec28a31
|
UMP2
|
2020-09-18 13:52:35 +02:00 |
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91a0120eee
|
fix problem with individual energies
|
2020-07-08 10:55:03 +02:00 |
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