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31e3707ce6
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Sph
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2019-04-02 22:58:24 +02:00 |
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8ad895ad85
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cleanup excitation_energy
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2019-04-02 09:59:30 +02:00 |
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8a8e4a939c
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excitation energy
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2019-04-01 16:32:55 +02:00 |
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881220a97f
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fix DIIS in GW
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2019-04-01 15:53:39 +02:00 |
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89494730fa
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Fix dummy atom X
|
2019-03-31 22:28:59 +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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84e906db3e
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DFT grid
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2019-03-20 21:01:34 +01:00 |
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b5a19f38ee
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DFT grid
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2019-03-20 21:01:09 +01:00 |
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0405a53fa8
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typos EOM
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2019-03-20 21:00:05 +01:00 |
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ca3a985d50
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create utils
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2019-03-20 13:38:42 +01:00 |
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0bb4e5f373
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Merge branch 'master' of github.com:pfloos/quack
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2019-03-19 23:03:07 +01:00 |
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9a3691eff0
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EOM-CC under way
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2019-03-19 23:02:47 +01:00 |
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a34e444fa0
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EOM-CC under way
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2019-03-19 23:02:22 +01:00 |
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fe1b69d860
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Update README.md
|
2019-03-19 11:39:55 +01:00 |
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3ee4b0855a
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xcDFT -> eDFT
|
2019-03-19 11:33:49 +01:00 |
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599182f5e5
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UHF is working
|
2019-03-19 11:21:34 +01:00 |
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00f6240697
|
removing examples
|
2019-03-19 10:19:41 +01:00 |
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5eea98a3fb
|
removing examples
|
2019-03-19 10:19:18 +01:00 |
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c61de6af00
|
removing examples
|
2019-03-19 10:18:03 +01:00 |
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a8dba8205c
|
removing SP files
|
2019-03-19 10:15:55 +01:00 |
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4c821fe4ac
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
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fdba3ff0ee
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cleanup
|
2019-03-19 10:13:18 +01:00 |
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1623792de0
|
clean up
|
2019-03-19 09:50:02 +01:00 |
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6b594c3585
|
clean up
|
2019-03-19 09:49:38 +01:00 |
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60269ea3ce
|
UHF code
|
2019-03-19 09:30:14 +01:00 |
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cf996baa88
|
dft
|
2019-03-17 15:38:39 +01:00 |
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5aaa2addcf
|
adding missing files
|
2019-03-17 15:37:55 +01:00 |
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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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60ffffcb6b
|
options for CC
|
2019-03-16 22:40:54 +01:00 |
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c4578a902e
|
CCSD(T) is working
|
2019-03-16 21:41:03 +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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99acd24d99
|
CCSD(T) coded up
|
2019-03-16 09:06:00 +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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5f015026e4
|
CCD
|
2019-03-15 10:08:19 +01:00 |
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51920c0ada
|
CCD coded
|
2019-03-15 09:58:53 +01:00 |
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cd9bf9aaba
|
new files
|
2019-03-13 16:25:27 +01:00 |
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ca96c59429
|
new files
|
2019-03-13 16:18:06 +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 |
|
|
|
6f694db086
|
Fixing up xcDFT
|
2019-03-13 12:56:02 +01:00 |
|
|
|
1d5ea165b1
|
Fixing up xcDFT
|
2019-03-13 12:06:10 +01:00 |
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|
|
247bc25db5
|
Fixing up MCQC
|
2019-03-13 12:04:46 +01:00 |
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|
a3b5d63ca2
|
Fixing IntPak
|
2019-03-13 11:34:51 +01:00 |
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|
|
f4329480ba
|
merging quack with eDFT
|
2019-03-13 11:07:31 +01:00 |
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|
7b1b833264
|
option file for integrals
|
2019-03-13 10:43:13 +01:00 |
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2c5e48aa1a
|
option file for integrals
|
2019-03-13 10:42:43 +01:00 |
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9f4819bd25
|
GoInt
|
2019-03-13 10:17:20 +01:00 |
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