{"action":"created","issue":{"url":"https://api.github.com/repos/cclib/cclib/issues/158","labels_url":"https://api.github.com/repos/cclib/cclib/issues/158/labels{/name}","comments_url":"https://api.github.com/repos/cclib/cclib/issues/158/comments","events_url":"https://api.github.com/repos/cclib/cclib/issues/158/events","html_url":"https://github.com/cclib/cclib/issues/158","id":53006913,"number":158,"title":"aonames in NWChem/Psi/QChem","user":{"login":"ATenderholt","id":740623,"avatar_url":"https://avatars.githubusercontent.com/u/740623?v=3","gravatar_id":"","url":"https://api.github.com/users/ATenderholt","html_url":"https://github.com/ATenderholt","followers_url":"https://api.github.com/users/ATenderholt/followers","following_url":"https://api.github.com/users/ATenderholt/following{/other_user}","gists_url":"https://api.github.com/users/ATenderholt/gists{/gist_id}","starred_url":"https://api.github.com/users/ATenderholt/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/ATenderholt/subscriptions","organizations_url":"https://api.github.com/users/ATenderholt/orgs","repos_url":"https://api.github.com/users/ATenderholt/repos","events_url":"https://api.github.com/users/ATenderholt/events{/privacy}","received_events_url":"https://api.github.com/users/ATenderholt/received_events","type":"User","site_admin":false},"labels":[{"url":"https://api.github.com/repos/cclib/cclib/labels/feature","name":"feature","color":"e11d21"},{"url":"https://api.github.com/repos/cclib/cclib/labels/NWChem","name":"NWChem","color":"009800"},{"url":"https://api.github.com/repos/cclib/cclib/labels/parsers","name":"parsers","color":"207de5"},{"url":"https://api.github.com/repos/cclib/cclib/labels/Psi","name":"Psi","color":"009800"},{"url":"https://api.github.com/repos/cclib/cclib/labels/QChem","name":"QChem","color":"009800"}],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":5,"created_at":"2014-12-28T18:50:50Z","updated_at":"2015-01-01T17:55:29Z","closed_at":null,"body":"It looks like ```aonames``` is missing from the NWChem parser. Is there a keyword that would print an appropriate section? Right now, the only part of the log files that appears useful is:\r\n\r\n```\r\n Summary of \"ao basis\" -> \"ao basis\" (cartesian)\r\n ------------------------------------------------------------------------------\r\n       Tag                 Description            Shells   Functions and Types\r\n ---------------- ------------------------------  ------  ---------------------\r\n C                           sto-3g                  3        5   2s1p\r\n H                           sto-3g                  1        1   1s\r\n```\r\n\r\nIt looks like the ```aonames``` would have to be generated manually by parsing the ```Functions and Types``` and using ```atomnos```.\r\n"},"comment":{"url":"https://api.github.com/repos/cclib/cclib/issues/comments/68493088","html_url":"https://github.com/cclib/cclib/issues/158#issuecomment-68493088","issue_url":"https://api.github.com/repos/cclib/cclib/issues/158","id":68493088,"user":{"login":"berquist","id":727571,"avatar_url":"https://avatars.githubusercontent.com/u/727571?v=3","gravatar_id":"","url":"https://api.github.com/users/berquist","html_url":"https://github.com/berquist","followers_url":"https://api.github.com/users/berquist/followers","following_url":"https://api.github.com/users/berquist/following{/other_user}","gists_url":"https://api.github.com/users/berquist/gists{/gist_id}","starred_url":"https://api.github.com/users/berquist/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/berquist/subscriptions","organizations_url":"https://api.github.com/users/berquist/orgs","repos_url":"https://api.github.com/users/berquist/repos","events_url":"https://api.github.com/users/berquist/events{/privacy}","received_events_url":"https://api.github.com/users/berquist/received_events","type":"User","site_admin":false},"created_at":"2015-01-01T17:55:29Z","updated_at":"2015-01-01T17:55:29Z","body":"This is what I've found (taken from [here](http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1279/large_basis_set_and_printing_MO.html)):\r\n\r\n> There is no easy way to get all the eigenvectors printed.\r\n> You would need to edit the source code.\r\n> For the DFT case, you would need to edit\r\n> `$NWCHEM_TOP/src/nwdft/scf_dft/dft_scf.F`\r\n> and change the line\r\n>      `parameter (eval_pr_tol_lo = -1.5d0, eval_pr_tol_hi=0.5)`\r\n> to\r\n>      `parameter (eval_pr_tol_lo = -1d10, eval_pr_tol_hi=1d10)`\r\n\r\nEven then, the ordering in the eigvenvector printout is by absolute magnitude of the coefficients. We would need to look at the source code."}}