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6b052421a8
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script for scan
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2019-09-22 22:22:52 +02:00 |
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8dbd12ecac
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
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153fe069aa
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qsGW fix bug
|
2019-09-21 08:53:29 +02:00 |
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b7475c58cf
|
huckel guess
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2019-09-20 22:28:01 +02:00 |
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42e74dcca8
|
non-canonical CC
|
2019-09-11 20:56:36 +02:00 |
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5ab11e50bb
|
non-canonical CCSD
|
2019-09-11 14:47:18 +02:00 |
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9793c23357
|
COHSEX print
|
2019-07-15 14:22:32 +02:00 |
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arjanberger10
|
60636580b9
|
COHSEX
|
2019-07-15 14:19:45 +02:00 |
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de7e7aebf3
|
bin dir
|
2019-07-15 13:52:45 +02:00 |
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4d6e969a54
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ECMD
|
2019-07-15 12:07:54 +02:00 |
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ab7a4609b7
|
GW correction
|
2019-07-09 23:10:22 +02:00 |
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2feb62101d
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GW correction
|
2019-07-09 23:09:32 +02:00 |
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7377e5e649
|
GW correction
|
2019-07-09 17:26:36 +02:00 |
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ba070b3484
|
GW correction
|
2019-07-09 17:25:21 +02:00 |
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c477b848ac
|
basis correction
|
2019-07-09 16:17:10 +02:00 |
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b18613c763
|
TDHF Ec
|
2019-05-23 09:53:23 +02:00 |
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fb820d3142
|
add directories
|
2019-05-08 09:15:46 +02:00 |
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4d7e207010
|
add lib directory
|
2019-05-08 09:13:11 +02:00 |
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bfe2f78b66
|
add lib directory
|
2019-05-08 09:10:46 +02:00 |
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b05d50eaa6
|
correcting bug in MOM
|
2019-05-08 09:06:14 +02:00 |
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|
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bd44ad4ffb
|
correcting bug in read_integrals
|
2019-05-08 08:59:26 +02:00 |
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|
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ad3d77cda6
|
adding files
|
2019-05-07 22:57:57 +02:00 |
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|
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ce7d0118ab
|
sph ready
|
2019-05-07 22:55:36 +02:00 |
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|
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f345b8e2be
|
BSE Ec
|
2019-05-04 17:13:50 +02:00 |
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|
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634e0ecf09
|
fix bug in GF3
|
2019-04-29 09:54:36 +02:00 |
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b93ee21573
|
fix bug in GF2
|
2019-04-29 09:52:21 +02:00 |
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|
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a963b22293
|
debugging
|
2019-04-29 09:43:33 +02:00 |
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|
|
dd2ee22779
|
time QuAcK
|
2019-04-24 18:00:54 +02:00 |
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|
|
a03e011301
|
sph ready
|
2019-04-24 15:33:04 +02:00 |
|
|
|
042d6ac8ff
|
fix CC
|
2019-04-19 10:31:14 +02:00 |
|
|
|
deb5144161
|
sph int
|
2019-04-18 23:22:23 +02:00 |
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|
|
31e3707ce6
|
Sph
|
2019-04-02 22:58:24 +02:00 |
|
|
|
8ad895ad85
|
cleanup excitation_energy
|
2019-04-02 09:59:30 +02:00 |
|
|
|
8a8e4a939c
|
excitation energy
|
2019-04-01 16:32:55 +02:00 |
|
|
|
881220a97f
|
fix DIIS in GW
|
2019-04-01 15:53:39 +02:00 |
|
|
|
89494730fa
|
Fix dummy atom X
|
2019-03-31 22:28:59 +02:00 |
|
|
|
d27591b14c
|
IntPak read geom fixed
|
2019-03-31 22:28:04 +02:00 |
|
|
|
84e906db3e
|
DFT grid
|
2019-03-20 21:01:34 +01:00 |
|
|
|
b5a19f38ee
|
DFT grid
|
2019-03-20 21:01:09 +01:00 |
|
|
|
0405a53fa8
|
typos EOM
|
2019-03-20 21:00:05 +01:00 |
|
|
|
ca3a985d50
|
create utils
|
2019-03-20 13:38:42 +01:00 |
|
|
|
0bb4e5f373
|
Merge branch 'master' of github.com:pfloos/quack
|
2019-03-19 23:03:07 +01:00 |
|
|
|
9a3691eff0
|
EOM-CC under way
|
2019-03-19 23:02:47 +01:00 |
|
|
|
a34e444fa0
|
EOM-CC under way
|
2019-03-19 23:02:22 +01:00 |
|
|
|
fe1b69d860
|
Update README.md
|
2019-03-19 11:39:55 +01:00 |
|
|
|
3ee4b0855a
|
xcDFT -> eDFT
|
2019-03-19 11:33:49 +01:00 |
|
|
|
599182f5e5
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
|
|
|
00f6240697
|
removing examples
|
2019-03-19 10:19:41 +01:00 |
|
|
|
5eea98a3fb
|
removing examples
|
2019-03-19 10:19:18 +01:00 |
|
|
|
c61de6af00
|
removing examples
|
2019-03-19 10:18:03 +01:00 |
|
