{"action":"opened","issue":{"url":"https://api.github.com/repos/psi4/psi4/issues/420","repository_url":"https://api.github.com/repos/psi4/psi4","labels_url":"https://api.github.com/repos/psi4/psi4/issues/420/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4/issues/420/comments","events_url":"https://api.github.com/repos/psi4/psi4/issues/420/events","html_url":"https://github.com/psi4/psi4/issues/420","id":161809015,"number":420,"title":"SAD guess loses singly occupied orbitals","user":{"login":"susilehtola","id":708135,"avatar_url":"https://avatars.githubusercontent.com/u/708135?v=3","gravatar_id":"","url":"https://api.github.com/users/susilehtola","html_url":"https://github.com/susilehtola","followers_url":"https://api.github.com/users/susilehtola/followers","following_url":"https://api.github.com/users/susilehtola/following{/other_user}","gists_url":"https://api.github.com/users/susilehtola/gists{/gist_id}","starred_url":"https://api.github.com/users/susilehtola/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/susilehtola/subscriptions","organizations_url":"https://api.github.com/users/susilehtola/orgs","repos_url":"https://api.github.com/users/susilehtola/repos","events_url":"https://api.github.com/users/susilehtola/events{/privacy}","received_events_url":"https://api.github.com/users/susilehtola/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":0,"created_at":"2016-06-22T23:24:45Z","updated_at":"2016-06-22T23:24:45Z","closed_at":null,"body":"Psi4 forgets socc when guess=core. Reduced test case\r\n\r\nmolecule {\r\n0 2\r\nLi\r\n}\r\n\r\nset basis STO-3G\r\nset reference rohf\r\nset guess sad\r\nset docc [     1,    0,    0,    0,    0,    0,    0,    0 ]\r\nset socc [     1,    0,    0,    0,    0,    0,    0,    0 ]\r\nenergy('scf')\r\n\r\nWith SAD guess, one gets\r\n\r\n    Final Occupation by Irrep:\r\n             Ag   B1g   B2g   B3g    Au   B1u   B2u   B3u \r\n    DOCC [     1,    0,    0,    0,    0,    0,    0,    0 ]\r\n    SOCC [     0,    0,    0,    0,    0,    0,    0,    0 ]\r\n  Energy converged.\r\n\r\n  @DF-ROHF Final Energy:    -7.13546721504551\r\n\r\nWith core guess, one gets\r\n\r\n    Final Occupation by Irrep:\r\n             Ag   B1g   B2g   B3g    Au   B1u   B2u   B3u \r\n    DOCC [     1,    0,    0,    0,    0,    0,    0,    0 ]\r\n    SOCC [     1,    0,    0,    0,    0,    0,    0,    0 ]\r\n\r\n  Energy converged.\r\n\r\n  @DF-ROHF Final Energy:    -7.31554523444454\r\n"}}
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