{"action":"created","issue":{"url":"https://api.github.com/repos/psi4/psi4/issues/339","repository_url":"https://api.github.com/repos/psi4/psi4","labels_url":"https://api.github.com/repos/psi4/psi4/issues/339/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4/issues/339/comments","events_url":"https://api.github.com/repos/psi4/psi4/issues/339/events","html_url":"https://github.com/psi4/psi4/pull/339","id":147367822,"number":339,"title":"B3lyp35","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,"milestone":null,"comments":9,"created_at":"2016-04-11T09:29:13Z","updated_at":"2016-04-14T18:14:19Z","closed_at":null,"pull_request":{"url":"https://api.github.com/repos/psi4/psi4/pulls/339","html_url":"https://github.com/psi4/psi4/pull/339","diff_url":"https://github.com/psi4/psi4/pull/339.diff","patch_url":"https://github.com/psi4/psi4/pull/339.patch"},"body":"## Description\r\nGet feedback on functional.py oddities and justifiy b3lyp5 fix\r\n\r\n## Todos\r\n- [ ] if agreed upon, this will get us B3LYP5 back\r\n- [background](http://forum.psicode.org/t/b3lyp-defect-compatibility-with-gamess-and-gaussian/193)\r\n- [deeper background](http://verahill.blogspot.com/2013/06/446-b3lyp-and-wah-confusion.html)\r\n\r\n## Questions\r\n- [ ] major ?: if you vary the vwn in plain b3lyp superfunctional [here](https://github.com/loriab/psi4/blob/b3lyp35/share/python/functional.py#L1243), it matches other programs' B3LYP3 when `VWN3RPA_C` or `VWN5RPA_C` is used but matches other programs' B3LYP5 when `VWN3_C` or `VWN5_C` is used. Naming-wise, this makes no sense. Anyone have a better justification? This PR keeps default B3LYP at `VWN3RPA_C` and [switches](https://github.com/psi4/psi4/pull/339/commits/cfcbf085305c8033186fb3c68c1b96f19688a939#diff-9e8e3243e87430585c59e5a407f6bf69R1314) B3LYP5 to `VWN5_C` and re-enables it. So the input file below works, yet that redefinition is disturbing.\r\n- [ ] minor ?: why is `wB88_X` being redefined [here](https://github.com/psi4/psi4/pull/339/commits/cfcbf085305c8033186fb3c68c1b96f19688a939#diff-9e8e3243e87430585c59e5a407f6bf69R654) when it was just defined up above [here](https://github.com/psi4/psi4/pull/339/commits/cfcbf085305c8033186fb3c68c1b96f19688a939#diff-9e8e3243e87430585c59e5a407f6bf69R603). Ok to delete 2nd definition as done in this PR?\r\n- [ ] minor ?: why is `bp86d1` building upon b3lyp as [here](https://github.com/psi4/psi4/pull/339/commits/cfcbf085305c8033186fb3c68c1b96f19688a939#diff-9e8e3243e87430585c59e5a407f6bf69R2114)? Ok to make it build upon bp86 as done in this PR?\r\n\r\n## Status\r\n- [ ]  Ready to go– NO\r\n\r\n\r\nB3LYP3/5 test input. You'll need [this](https://raw.githubusercontent.com/drhaney/psi4/master/share/basis/6-31g_2df_p_.gbs) basis set\r\n```\r\n# all non-psi4 references from http://forum.psicode.org/t/b3lyp-defect-compatibility-with-gamess-and-gaussian/193\r\n\r\n# @jamont conditions\r\n\r\nmolecule {\r\n0 1\r\nO\r\nH 1 rOH\r\nH 1 rOH 2 aHOH\r\n\r\nrOH = 0.9622\r\naHOH = 103.84\r\n}\r\n\r\nset basis 6-311g(d)\r\nset scf_type pk\r\nset e_convergence 9\r\n\r\ne = energy('b3lyp')\r\ncompare_values(-76.4338100903, e, 7, 'b3lyp3 vs Gaussian')\r\ncompare_values(-76.4338100577, e, 7, 'b3lyp3 vs Gamess')\r\n\r\nclean()\r\n\r\n# @drhaney conditions\r\n\r\nset basis 6-31G(2df,p)\r\n#set dft_spherical_points 590\r\n#set dft_radial_points 99\r\n\r\ne = energy('b3lyp')\r\ncompare_values(-76.4293315991, e, 5, 'b3lyp3 vs Gamess')\r\n# GAMESS-VWNrpa_1  -76.4293 3159 91\r\n# Psi4-VWNrpa_3    -76.4293 5426 98\r\n# Gaussian-09      -76.4256 2566 74\r\n# LAB psi4         -76.4293 4111 93  # large grid  VWN3RPA_C  VWN5RPA_C\r\n\r\ne = energy('b3lyp5')\r\ncompare_values(-76.39221287, e, 5, 'b3lyp5 vs NWChem')\r\n# GAMESS-VWN_5     -76.3922 0295 70\r\n# Nchem-VWN_3      -76.3922 1287 \r\n# Psi4-VWN_3       -76.3922 2551 29\r\n# LAB psi4         -76.3922 1237 09  # large grid  VWN3_C     VWN5_C\r\n\r\nclean()\r\n\r\n# @hokru conditions\r\n\r\nmolecule {\r\nO -1.769142 -0.076181 0.000000\r\nH -2.065745 0.837492 0.000000\r\nH -0.809034 0.001317 0.000000\r\n}\r\n\r\n### e = energy('b3lyp')\r\n### compare_values(-76.46290368244, e, 5, 'b3lyp3 vs Turbomole')\r\n### #For VWN3 (same as Gaussian) I get\r\n### #-76.46290368244 (Turbomole \"B3LYP_Gaussian\")\r\n### #-76.46290355576 (psi4 energy('b3lyp'))\r\n### #-76.46290344335 (nwchem default vnw-1-rpa)\r\n### #VNW-1-rpa in nwchem seems to be VWN3 in Turbomole/Gaussian\r\n### \r\n### e = energy('b3lyp5')\r\n### compare_values(-76.42582290565, e, 5, 'b3lyp5 vs Turbomole')\r\n### #and VWN5\r\n### #-76.42582290565 (Turbomole default )\r\n### #-76.42582303608 (psi4 energy('b3lyp5') with VWN5_C not VWN5RPA_C , needs to be changed!)\r\n### #-76.42582292329 (nwchem VWN_5)\r\n```\r\n"},"comment":{"url":"https://api.github.com/repos/psi4/psi4/issues/comments/210083202","html_url":"https://github.com/psi4/psi4/pull/339#issuecomment-210083202","issue_url":"https://api.github.com/repos/psi4/psi4/issues/339","id":210083202,"user":{"login":"robparrish","id":2667327,"avatar_url":"https://avatars.githubusercontent.com/u/2667327?v=3","gravatar_id":"","url":"https://api.github.com/users/robparrish","html_url":"https://github.com/robparrish","followers_url":"https://api.github.com/users/robparrish/followers","following_url":"https://api.github.com/users/robparrish/following{/other_user}","gists_url":"https://api.github.com/users/robparrish/gists{/gist_id}","starred_url":"https://api.github.com/users/robparrish/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/robparrish/subscriptions","organizations_url":"https://api.github.com/users/robparrish/orgs","repos_url":"https://api.github.com/users/robparrish/repos","events_url":"https://api.github.com/users/robparrish/events{/privacy}","received_events_url":"https://api.github.com/users/robparrish/received_events","type":"User","site_admin":false},"created_at":"2016-04-14T18:14:19Z","updated_at":"2016-04-14T18:14:19Z","body":"OK, agreed, B3LYP is defined with VWN1RPA, B3LYP5 is with VWN5. I think this is good to go. One thing that might avoid unnecessary clarification in future is to rename PSI4's VWN3* to VWN1*. Thanks to everyone for all your efforts in this one."}}