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883a07db16
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huckel guess and ppRPA
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2019-10-05 22:06:25 +02:00 |
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bf43db038e
|
done
|
2019-09-26 22:46:32 +02:00 |
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d9efdc53bf
|
stupid big in qsGW BSE
|
2019-09-26 21:36:46 +02:00 |
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bc834c0466
|
scan diatomics
|
2019-09-23 18:36:55 +02:00 |
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6b052421a8
|
script for scan
|
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
|
qsGW fix bug
|
2019-09-21 08:53:29 +02:00 |
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b7475c58cf
|
huckel guess
|
2019-09-20 22:28:01 +02:00 |
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5ab11e50bb
|
non-canonical CCSD
|
2019-09-11 14:47:18 +02:00 |
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4d6e969a54
|
ECMD
|
2019-07-15 12:07:54 +02:00 |
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2feb62101d
|
GW correction
|
2019-07-09 23:09:32 +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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|
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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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31e3707ce6
|
Sph
|
2019-04-02 22:58:24 +02:00 |
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8a8e4a939c
|
excitation energy
|
2019-04-01 16:32:55 +02:00 |
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881220a97f
|
fix DIIS in GW
|
2019-04-01 15:53:39 +02:00 |
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|
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d27591b14c
|
IntPak read geom fixed
|
2019-03-31 22:28:04 +02:00 |
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|
|
599182f5e5
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
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|
|
6b594c3585
|
clean up
|
2019-03-19 09:49:38 +01:00 |
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|
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60269ea3ce
|
UHF code
|
2019-03-19 09:30:14 +01:00 |
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|
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45bdb1354b
|
GW fixed
|
2019-03-17 12:33:09 +01:00 |
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|
|
154b395af2
|
MP3 is working
|
2019-03-17 10:27:06 +01:00 |
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|
|
bc8d86eeaa
|
CCSD is working
|
2019-03-16 21:16:19 +01:00 |
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|
|
b41fbba515
|
CCD is working
|
2019-03-16 14:09:42 +01:00 |
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|
|
12d5e8ffd3
|
CCSD under progress
|
2019-03-15 23:18:41 +01:00 |
|
|
|
9053823050
|
CCSD under progress
|
2019-03-15 21:47:34 +01:00 |
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|
|
3059085d57
|
MCQC under serious work
|
2019-03-13 16:15:53 +01:00 |
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|
|
355e5026d9
|
AOtoMO OOOOOO
|
2019-03-13 15:02:16 +01:00 |
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|
|
e87ac4a88e
|
cleanup done
|
2019-03-13 10:14:03 +01:00 |
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|
|
86964672d7
|
inital commit for quack
|
2019-02-07 22:49:12 +01:00 |
|
