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89494730fa
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Fix dummy atom X
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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
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2019-03-19 11:39:55 +01:00 |
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3ee4b0855a
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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599182f5e5
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UHF is working
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2019-03-19 11:21:34 +01:00 |
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00f6240697
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removing examples
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2019-03-19 10:19:41 +01:00 |
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5eea98a3fb
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removing examples
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2019-03-19 10:19:18 +01:00 |
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c61de6af00
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removing examples
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2019-03-19 10:18:03 +01:00 |
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a8dba8205c
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removing SP files
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2019-03-19 10:15:55 +01:00 |
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4c821fe4ac
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cleanup
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2019-03-19 10:13:33 +01:00 |
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fdba3ff0ee
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cleanup
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2019-03-19 10:13:18 +01:00 |
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1623792de0
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clean up
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2019-03-19 09:50:02 +01:00 |
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6b594c3585
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clean up
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2019-03-19 09:49:38 +01:00 |
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60269ea3ce
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UHF code
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2019-03-19 09:30:14 +01:00 |
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cf996baa88
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dft
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2019-03-17 15:38:39 +01:00 |
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5aaa2addcf
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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45bdb1354b
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GW fixed
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2019-03-17 12:33:09 +01:00 |
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154b395af2
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MP3 is working
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2019-03-17 10:27:06 +01:00 |
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60ffffcb6b
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options for CC
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2019-03-16 22:40:54 +01:00 |
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c4578a902e
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CCSD(T) is working
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2019-03-16 21:41:03 +01:00 |
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bc8d86eeaa
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CCSD is working
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2019-03-16 21:16:19 +01:00 |
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b41fbba515
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CCD is working
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2019-03-16 14:09:42 +01:00 |
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99acd24d99
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CCSD(T) coded up
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2019-03-16 09:06:00 +01:00 |
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12d5e8ffd3
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CCSD under progress
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2019-03-15 23:18:41 +01:00 |
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9053823050
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CCSD under progress
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2019-03-15 21:47:34 +01:00 |
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5f015026e4
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CCD
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2019-03-15 10:08:19 +01:00 |
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51920c0ada
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CCD coded
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2019-03-15 09:58:53 +01:00 |
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cd9bf9aaba
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new files
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2019-03-13 16:25:27 +01:00 |
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ca96c59429
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new files
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2019-03-13 16:18:06 +01:00 |
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3059085d57
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MCQC under serious work
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2019-03-13 16:15:53 +01:00 |
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355e5026d9
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AOtoMO OOOOOO
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2019-03-13 15:02:16 +01:00 |
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6f694db086
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Fixing up xcDFT
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2019-03-13 12:56:02 +01:00 |
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1d5ea165b1
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Fixing up xcDFT
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2019-03-13 12:06:10 +01:00 |
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247bc25db5
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Fixing up MCQC
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2019-03-13 12:04:46 +01:00 |
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a3b5d63ca2
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Fixing IntPak
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2019-03-13 11:34:51 +01:00 |
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f4329480ba
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merging quack with eDFT
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2019-03-13 11:07:31 +01:00 |
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7b1b833264
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option file for integrals
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2019-03-13 10:43:13 +01:00 |
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2c5e48aa1a
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option file for integrals
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2019-03-13 10:42:43 +01:00 |
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9f4819bd25
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GoInt
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2019-03-13 10:17:20 +01:00 |
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e87ac4a88e
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cleanup done
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2019-03-13 10:14:03 +01:00 |
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6f2d4153a9
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o file GONE
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2019-03-13 10:11:29 +01:00 |
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e8922e1684
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rrrr
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2019-03-13 10:10:01 +01:00 |
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b00b059dbb
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remove object files
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2019-03-13 09:43:03 +01:00 |
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