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8dbd12ecac
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
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b7475c58cf
|
huckel guess
|
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 |
|
arjanberger10
|
60636580b9
|
COHSEX
|
2019-07-15 14:19:45 +02:00 |
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|
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4d6e969a54
|
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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|
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2feb62101d
|
GW correction
|
2019-07-09 23:09:32 +02:00 |
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|
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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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|
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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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|
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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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|
|
ad3d77cda6
|
adding files
|
2019-05-07 22:57:57 +02:00 |
|
|
|
ce7d0118ab
|
sph ready
|
2019-05-07 22:55:36 +02:00 |
|
|
|
f345b8e2be
|
BSE Ec
|
2019-05-04 17:13:50 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
3ee4b0855a
|
xcDFT -> eDFT
|
2019-03-19 11:33:49 +01:00 |
|
|
|
599182f5e5
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
|
|
|
a8dba8205c
|
removing SP files
|
2019-03-19 10:15:55 +01:00 |
|
|
|
4c821fe4ac
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
|
|
fdba3ff0ee
|
cleanup
|
2019-03-19 10:13:18 +01:00 |
|
|
|
1623792de0
|
clean up
|
2019-03-19 09:50:02 +01:00 |
|
|
|
6b594c3585
|
clean up
|
2019-03-19 09:49:38 +01:00 |
|
|
|
60269ea3ce
|
UHF code
|
2019-03-19 09:30:14 +01:00 |
|
|
|
5aaa2addcf
|
adding missing files
|
2019-03-17 15:37:55 +01:00 |
|
|
|
45bdb1354b
|
GW fixed
|
2019-03-17 12:33:09 +01:00 |
|
|
|
154b395af2
|
MP3 is working
|
2019-03-17 10:27:06 +01:00 |
|
|
|
60ffffcb6b
|
options for CC
|
2019-03-16 22:40:54 +01:00 |
|
|
|
bc8d86eeaa
|
CCSD is working
|
2019-03-16 21:16:19 +01:00 |
|
|
|
b41fbba515
|
CCD is working
|
2019-03-16 14:09:42 +01:00 |
|
|
|
99acd24d99
|
CCSD(T) coded up
|
2019-03-16 09:06:00 +01:00 |
|
|
|
12d5e8ffd3
|
CCSD under progress
|
2019-03-15 23:18:41 +01:00 |
|
|
|
9053823050
|
CCSD under progress
|
2019-03-15 21:47:34 +01:00 |
|
|
|
5f015026e4
|
CCD
|
2019-03-15 10:08:19 +01:00 |
|
|
|
51920c0ada
|
CCD coded
|
2019-03-15 09:58:53 +01:00 |
|
|
|
cd9bf9aaba
|
new files
|
2019-03-13 16:25:27 +01:00 |
|
|
|
ca96c59429
|
new files
|
2019-03-13 16:18:06 +01:00 |
|
|
|
3059085d57
|
MCQC under serious work
|
2019-03-13 16:15:53 +01:00 |
|
|
|
355e5026d9
|
AOtoMO OOOOOO
|
2019-03-13 15:02:16 +01:00 |
|
|
|
6f694db086
|
Fixing up xcDFT
|
2019-03-13 12:56:02 +01:00 |
|
|
|
1d5ea165b1
|
Fixing up xcDFT
|
2019-03-13 12:06:10 +01:00 |
|
|
|
247bc25db5
|
Fixing up MCQC
|
2019-03-13 12:04:46 +01:00 |
|
|
|
a3b5d63ca2
|
Fixing IntPak
|
2019-03-13 11:34:51 +01:00 |
|
|
|
f4329480ba
|
merging quack with eDFT
|
2019-03-13 11:07:31 +01:00 |
|
|
|
2c5e48aa1a
|
option file for integrals
|
2019-03-13 10:42:43 +01:00 |
|
|
|
6f2d4153a9
|
o file GONE
|
2019-03-13 10:11:29 +01:00 |
|
|
|
e8922e1684
|
rrrr
|
2019-03-13 10:10:01 +01:00 |
|
|
|
b00b059dbb
|
remove object files
|
2019-03-13 09:43:03 +01:00 |
|
arjanberger10
|
509d96d4bb
|
bug fix excitation_density_from_MO.f90
|
2019-03-09 00:02:18 +01:00 |
|
arjanberger10
|
609615bd3a
|
G0W0+SOSEX (to be tested)
|
2019-02-19 00:02:56 +01:00 |
|
arjanberger10
|
28ca539933
|
GM correlaction energy added and correction to COHSEX self-energy
|
2019-02-14 22:42:07 +01:00 |
|
|
|
53cfa3a04d
|
adding Makefile + clean up
|
2019-02-14 21:19:17 +01:00 |
|
|
|
9906377635
|
clean up
|
2019-02-08 10:41:15 +01:00 |
|
|
|
baf1b605f7
|
clean up
|
2019-02-08 10:39:47 +01:00 |
|
|
|
712faef334
|
cleaning up
|
2019-02-07 22:59:11 +01:00 |
|
|
|
68a4590f69
|
cleaning up
|
2019-02-07 22:57:35 +01:00 |
|
|
|
905a4821cd
|
remove xcDFT
|
2019-02-07 22:54:43 +01:00 |
|
|
|
86964672d7
|
inital commit for quack
|
2019-02-07 22:49:12 +01:00 |
|
