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a094629601
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Added Huckel guess and fixed compatibility with new EMSL
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2015-03-20 11:34:24 +01:00 |
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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +02:00 |
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590c5628e4
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setup_environment.sh bug solved
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2014-07-28 14:09:55 +02:00 |
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849c57e6d9
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Changed control-C to sig_usr2
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2014-07-14 17:10:50 +02:00 |
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17c157a1f3
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save wavefunction general merged
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2014-07-09 14:52:42 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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f3fc0fdb8a
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Natural orbitals implemented
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2014-06-20 18:35:26 +02:00 |
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12c47364ca
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Better Hartree-Fock
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2014-06-19 22:38:35 +02:00 |
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89a7e3a644
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DIIS on the way...
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2014-06-19 17:58:45 +02:00 |
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098a386411
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Merge lpqlx139:/home/scemama/quantum_package
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2014-05-16 23:49:25 +02:00 |
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c6d740bb89
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/BiInts/ao_bi_integrals.irp.f
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2014-05-16 23:48:47 +02:00 |
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a13266008b
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Details
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2014-05-16 23:48:25 +02:00 |
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13ee3531ee
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Acceleration of filter_connected and Davidson
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2014-05-16 09:42:28 +02:00 |
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3e7c65d858
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Updated documentation
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2014-05-14 00:01:31 +02:00 |
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b02cfe8dc3
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CISD OK
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2014-05-13 13:57:58 +02:00 |
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6a9ebb343b
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Corrected bug in ROHF
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2014-04-26 00:29:30 +02:00 |
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6ad651c46c
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Added Hartree-Fock in MO basis
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2014-04-23 22:10:36 +02:00 |
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0764aa259d
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Added Mono Integrals. Works in openMP
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2014-04-16 22:16:32 +02:00 |
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