{"action":"created","issue":{"url":"https://api.github.com/repos/psi4/psi4/issues/317","repository_url":"https://api.github.com/repos/psi4/psi4","labels_url":"https://api.github.com/repos/psi4/psi4/issues/317/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4/issues/317/comments","events_url":"https://api.github.com/repos/psi4/psi4/issues/317/events","html_url":"https://github.com/psi4/psi4/issues/317","id":141394120,"number":317,"title":"update sapt fitting basis sets","user":{"login":"loriab","id":2314730,"avatar_url":"https://avatars.githubusercontent.com/u/2314730?v=3","gravatar_id":"","url":"https://api.github.com/users/loriab","html_url":"https://github.com/loriab","followers_url":"https://api.github.com/users/loriab/followers","following_url":"https://api.github.com/users/loriab/following{/other_user}","gists_url":"https://api.github.com/users/loriab/gists{/gist_id}","starred_url":"https://api.github.com/users/loriab/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/loriab/subscriptions","organizations_url":"https://api.github.com/users/loriab/orgs","repos_url":"https://api.github.com/users/loriab/repos","events_url":"https://api.github.com/users/loriab/events{/privacy}","received_events_url":"https://api.github.com/users/loriab/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":12,"created_at":"2016-03-16T20:31:01Z","updated_at":"2016-10-02T01:49:18Z","closed_at":null,"body":"For fitting basis sets, SAPT mostly uses `DF_BASIS_SAPT`, which defaults to RI (http://psicode.org/psi4manual/master/sapt.html#df-basis-sapt). The Elst10 and Exch10 are governed by `DF_BASIS_ELST`, which defaults to `DF_BASIS_SAPT` (which defaults to RI). However, this can go awry for heavy elements, whereupon it is recommended to use JK for `DF_BASIS_ELST`. An important bit of the reasoning behind this is that for the small basis sets used for SAPT0, RI is smaller than JK (for cc-pVDZ, 28 to 46). If we're going to change the defaults so that everything works at its best without intervention, now is the time to do it.\r\n\r\n* [ ] Run a A·T 0/jadz with SAPT/ELST RI/RI, RI/JK, JK/JK to see if there's significant time penalties\r\n* [ ] If that's not significant, should ELST always be JK to suppress failure mode?\r\n* [ ] Do we want consistent fitting basis used across all terms?\r\n* [ ] If any changes made, update Note in docs about changes in Spring 2016.\r\n\r\nsapt2 is the most relevant test case"},"comment":{"url":"https://api.github.com/repos/psi4/psi4/issues/comments/250948669","html_url":"https://github.com/psi4/psi4/issues/317#issuecomment-250948669","issue_url":"https://api.github.com/repos/psi4/psi4/issues/317","id":250948669,"user":{"login":"loriab","id":2314730,"avatar_url":"https://avatars.githubusercontent.com/u/2314730?v=3","gravatar_id":"","url":"https://api.github.com/users/loriab","html_url":"https://github.com/loriab","followers_url":"https://api.github.com/users/loriab/followers","following_url":"https://api.github.com/users/loriab/following{/other_user}","gists_url":"https://api.github.com/users/loriab/gists{/gist_id}","starred_url":"https://api.github.com/users/loriab/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/loriab/subscriptions","organizations_url":"https://api.github.com/users/loriab/orgs","repos_url":"https://api.github.com/users/loriab/repos","events_url":"https://api.github.com/users/loriab/events{/privacy}","received_events_url":"https://api.github.com/users/loriab/received_events","type":"User","site_admin":false},"created_at":"2016-10-02T01:49:18Z","updated_at":"2016-10-02T01:49:18Z","body":"I'm adding the caution below to the SAPT docs. Together with the caution @robparrish included at the end of the FISAPT docs, it should clarify the situation, as well as summarize this thread. I'm going to close this ticket and add higher-order SAPT to a general Cholesky wishlist ticket. Speak up if there are any objections.\r\n\r\n```\r\n.. caution:: To density fit the dispersion terms in SAPT, the RI auxiliary basis \r\n   controlled through |sapt__df_basis_sapt| set performs well. For Fock-type\r\n   terms (*i.e.*, electrostatics, exchange, induction, and core Fock matrix\r\n   elements in exchange-dispersion), the density-fitting auxiliary basis in\r\n   the :ref:`SAPT module<sec:sapt>` (both SAPT0 and higher-order) is RI (more\r\n   efficient for the small basis sets at which SAPT0 performs best) while the\r\n   :ref:`FISAPT module<sec:fisapt>` uses the more appropriate JKFIT. For\r\n   heavier elements (*i.e.*, second-row and beyond), the RI is unsound\r\n   (insufficiently flexible). For SAPT0 in the :ref:`SAPT module<sec:sapt>`,\r\n   a workaround is to set |sapt__df_basis_elst| (which controls Elst10 and\r\n   Exch10 terms) to a JKFIT basis. For higher-order methods in :ref:`SAPT\r\n   module<sec:sapt>`, there is no workaround; on-the-fly construction of an\r\n   auxiliary basis through Cholesky decomposition (not implemented) is the\r\n   long-term solution.\r\n```\r\n\r\n\r\n"}}
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