{"action":"created","issue":{"url":"https://api.github.com/repos/psi4/psi4/issues/454","repository_url":"https://api.github.com/repos/psi4/psi4","labels_url":"https://api.github.com/repos/psi4/psi4/issues/454/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4/issues/454/comments","events_url":"https://api.github.com/repos/psi4/psi4/issues/454/events","html_url":"https://github.com/psi4/psi4/pull/454","id":168815041,"number":454,"title":"added the molden_novirtual option to scf - discard unoccupied MOs","user":{"login":"aoterodelaroza","id":7144781,"avatar_url":"https://avatars.githubusercontent.com/u/7144781?v=3","gravatar_id":"","url":"https://api.github.com/users/aoterodelaroza","html_url":"https://github.com/aoterodelaroza","followers_url":"https://api.github.com/users/aoterodelaroza/followers","following_url":"https://api.github.com/users/aoterodelaroza/following{/other_user}","gists_url":"https://api.github.com/users/aoterodelaroza/gists{/gist_id}","starred_url":"https://api.github.com/users/aoterodelaroza/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/aoterodelaroza/subscriptions","organizations_url":"https://api.github.com/users/aoterodelaroza/orgs","repos_url":"https://api.github.com/users/aoterodelaroza/repos","events_url":"https://api.github.com/users/aoterodelaroza/events{/privacy}","received_events_url":"https://api.github.com/users/aoterodelaroza/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":5,"created_at":"2016-08-02T07:12:50Z","updated_at":"2016-08-03T03:05:42Z","closed_at":null,"pull_request":{"url":"https://api.github.com/repos/psi4/psi4/pulls/454","html_url":"https://github.com/psi4/psi4/pull/454","diff_url":"https://github.com/psi4/psi4/pull/454.diff","patch_url":"https://github.com/psi4/psi4/pull/454.patch"},"body":"## Description\r\nThe MOLDEN file written by psi4, which can be used by our external programs, is HUGE when a reasonably-sized molecule is calculated using a large basis set. Since for many post-processing purposes the virtual orbitals are unnecessary, it would be interesting to have an option to drop writing most virtual MOs to the file, dramatically cutting down its size. This PR implements the molden_novirtual option to SCF. If true (it is false by default to preserve the original behavior), only the occupied orbitals are written to the molden file in a closed-shell molecule. In an open-shell system, 2*max(nocca,noccb) orbitals are written.\r\n"},"comment":{"url":"https://api.github.com/repos/psi4/psi4/issues/comments/237122023","html_url":"https://github.com/psi4/psi4/pull/454#issuecomment-237122023","issue_url":"https://api.github.com/repos/psi4/psi4/issues/454","id":237122023,"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":"2016-08-03T03:05:42Z","updated_at":"2016-08-03T03:05:42Z","body":"btw, don't worry about the Distelli fail. it looks like a case of #322, first we've seen on Mac. "}}
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