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7fe02354f2
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Added range_separation and f12 to Basis
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2020-05-08 00:40:13 +02:00 |
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11151c997e
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Introduced multipole integrals
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2020-04-16 19:49:23 +02:00 |
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acb2314be4
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Adapt for Notebooks
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2019-12-02 14:58:48 +01:00 |
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3874dd1d95
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Moved 4-idx into FourIndex.mli
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2019-03-21 00:44:10 +01:00 |
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4c5bade8fb
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CAS+EN2 in the presence of auxiliary basis OK
|
2019-03-20 19:18:36 +01:00 |
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5ed5d91a9d
|
Introduced shell pair couples
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2018-03-21 17:28:13 +01:00 |
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0da6453453
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Cleaning
|
2018-03-20 15:16:24 +01:00 |
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5d73ec5144
|
ContractedAtomicShell
|
2018-03-20 14:11:31 +01:00 |
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8aaf6da208
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Documentation and printing
|
2018-03-16 00:23:47 +01:00 |
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6a62b28145
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Primitive Shell
|
2018-03-14 16:22:08 +01:00 |
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786b680f40
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ContractedShell has now a hidden type
|
2018-03-13 18:56:28 +01:00 |
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e54a5e034a
|
Hash table for zkey_array
|
2018-03-13 18:24:00 +01:00 |
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7dba59e4cd
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Removed gamess parser
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2018-03-08 23:29:08 +01:00 |
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e1da54cd67
|
Working on documenation
|
2018-02-23 18:41:30 +01:00 |
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d7d018b3ea
|
Cleaning
|
2018-02-23 16:40:35 +01:00 |
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a892f2f125
|
private type
|
2018-02-13 13:55:16 +01:00 |
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730f6a9e3f
|
Introduces Simulation
|
2018-02-09 00:37:25 +01:00 |
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5b4d49773d
|
Documentation
|
2018-02-06 18:12:19 +01:00 |
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4a4809fc7e
|
Inserted overlap
|
2018-01-22 23:19:24 +01:00 |
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60e374eb03
|
ERI tested with QP -> OK
|
2018-01-19 17:45:55 +01:00 |
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73c8e48731
|
Optimized ERIs
|
2018-01-19 03:14:06 +01:00 |
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932d5859fe
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General RR module
|
2018-01-18 23:42:48 +01:00 |
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e3e16bd5bd
|
Pretty printing
|
2018-01-18 17:39:10 +01:00 |
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|
0687671098
|
Working on input
|
2018-01-18 00:21:05 +01:00 |
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|
97e4a09664
|
Cleaning
|
2018-01-17 19:22:30 +01:00 |
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|
dad44067f7
|
Reading both XYZ and Zmatrix
|
2018-01-17 15:56:57 +01:00 |
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|
|
9c51073bca
|
Introduced directory structure
|
2017-12-31 16:41:04 +01:00 |
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