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bc834c0466
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scan diatomics
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2019-09-23 18:36:55 +02:00 |
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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
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eta parameter
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2019-09-22 21:15:53 +02:00 |
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153fe069aa
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qsGW fix bug
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2019-09-21 08:53:29 +02:00 |
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b7475c58cf
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huckel guess
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2019-09-20 22:28:01 +02:00 |
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5ab11e50bb
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non-canonical CCSD
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2019-09-11 14:47:18 +02:00 |
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4d6e969a54
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ECMD
|
2019-07-15 12:07:54 +02:00 |
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2feb62101d
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GW correction
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2019-07-09 23:09:32 +02:00 |
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ba070b3484
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GW correction
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2019-07-09 17:25:21 +02:00 |
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c477b848ac
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basis correction
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2019-07-09 16:17:10 +02:00 |
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b18613c763
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TDHF Ec
|
2019-05-23 09:53:23 +02:00 |
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bd44ad4ffb
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correcting bug in read_integrals
|
2019-05-08 08:59:26 +02:00 |
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31e3707ce6
|
Sph
|
2019-04-02 22:58:24 +02:00 |
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8a8e4a939c
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excitation energy
|
2019-04-01 16:32:55 +02:00 |
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881220a97f
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fix DIIS in GW
|
2019-04-01 15:53:39 +02:00 |
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d27591b14c
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IntPak read geom fixed
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2019-03-31 22:28:04 +02:00 |
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599182f5e5
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UHF is working
|
2019-03-19 11:21:34 +01:00 |
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6b594c3585
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clean up
|
2019-03-19 09:49:38 +01:00 |
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60269ea3ce
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UHF code
|
2019-03-19 09:30:14 +01:00 |
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45bdb1354b
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GW fixed
|
2019-03-17 12:33:09 +01:00 |
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154b395af2
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MP3 is working
|
2019-03-17 10:27:06 +01:00 |
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bc8d86eeaa
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CCSD is working
|
2019-03-16 21:16:19 +01:00 |
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b41fbba515
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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 |
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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
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AOtoMO OOOOOO
|
2019-03-13 15:02:16 +01:00 |
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e87ac4a88e
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cleanup done
|
2019-03-13 10:14:03 +01:00 |
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86964672d7
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inital commit for quack
|
2019-02-07 22:49:12 +01:00 |
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