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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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32ce5e46d0
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make compiles everything
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2015-01-11 20:28:33 +01:00 |
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d6e172ca4a
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Repaired SCF
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2015-01-11 16:01:46 +01:00 |
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85cf60bc97
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Do an H_core guess in Hartree-Fock is MOs don't exist
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2015-01-04 22:29:19 +01:00 |
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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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