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f18f96e76e
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Integrals AO not recalcaulated if not necessary
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2014-10-10 14:59:03 +02:00 |
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1f17af5306
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NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
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2014-10-08 23:24:55 +02:00 |
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0a8ebcfbd3
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Test fock orb
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2014-10-04 09:28:35 +02:00 |
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3cc8fca451
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Fixed issue #12
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2014-09-29 20:36:48 +02:00 |
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f99c4c16cf
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Small HF acceleration
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2014-09-22 23:41:19 +02:00 |
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8842c1ff76
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Direct integral driven HF
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2014-09-22 21:02:10 +02:00 |
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636d6b2e0d
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Hartree-Fock is lightning fast
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2014-09-22 20:19:56 +02:00 |
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eb25d52e22
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Not working
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2014-09-20 23:45:18 +02:00 |
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ef46f87bc6
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Accelerated Hartree-Fock
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2014-09-19 02:01:06 +02:00 |
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Manu
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ce7ee6cc6f
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Fixed bug in FCI
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2014-07-16 15:35:51 +02:00 |
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Manu
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8bb8e1f7c2
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CIS_DT cleaned, add Full_ci/parameters.irp.f
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2014-07-12 12:20:53 +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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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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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +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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