{"action":"created","issue":{"url":"https://api.github.com/repos/Acellera/htmd/issues/189","repository_url":"https://api.github.com/repos/Acellera/htmd","labels_url":"https://api.github.com/repos/Acellera/htmd/issues/189/labels{/name}","comments_url":"https://api.github.com/repos/Acellera/htmd/issues/189/comments","events_url":"https://api.github.com/repos/Acellera/htmd/issues/189/events","html_url":"https://github.com/Acellera/htmd/issues/189","id":189697110,"number":189,"title":"Diffuse functions in parameterize","user":{"login":"katkovs","id":23500283,"avatar_url":"https://avatars.githubusercontent.com/u/23500283?v=3","gravatar_id":"","url":"https://api.github.com/users/katkovs","html_url":"https://github.com/katkovs","followers_url":"https://api.github.com/users/katkovs/followers","following_url":"https://api.github.com/users/katkovs/following{/other_user}","gists_url":"https://api.github.com/users/katkovs/gists{/gist_id}","starred_url":"https://api.github.com/users/katkovs/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/katkovs/subscriptions","organizations_url":"https://api.github.com/users/katkovs/orgs","repos_url":"https://api.github.com/users/katkovs/repos","events_url":"https://api.github.com/users/katkovs/events{/privacy}","received_events_url":"https://api.github.com/users/katkovs/received_events","type":"User","site_admin":false},"labels":[{"id":397041878,"url":"https://api.github.com/repos/Acellera/htmd/labels/Parameterize","name":"Parameterize","color":"d4c5f9","default":false},{"id":265455045,"url":"https://api.github.com/repos/Acellera/htmd/labels/question/discussion","name":"question/discussion","color":"cc317c","default":false}],"state":"open","locked":false,"assignee":{"login":"mj-harvey","id":7896589,"avatar_url":"https://avatars.githubusercontent.com/u/7896589?v=3","gravatar_id":"","url":"https://api.github.com/users/mj-harvey","html_url":"https://github.com/mj-harvey","followers_url":"https://api.github.com/users/mj-harvey/followers","following_url":"https://api.github.com/users/mj-harvey/following{/other_user}","gists_url":"https://api.github.com/users/mj-harvey/gists{/gist_id}","starred_url":"https://api.github.com/users/mj-harvey/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mj-harvey/subscriptions","organizations_url":"https://api.github.com/users/mj-harvey/orgs","repos_url":"https://api.github.com/users/mj-harvey/repos","events_url":"https://api.github.com/users/mj-harvey/events{/privacy}","received_events_url":"https://api.github.com/users/mj-harvey/received_events","type":"User","site_admin":false},"assignees":[{"login":"mj-harvey","id":7896589,"avatar_url":"https://avatars.githubusercontent.com/u/7896589?v=3","gravatar_id":"","url":"https://api.github.com/users/mj-harvey","html_url":"https://github.com/mj-harvey","followers_url":"https://api.github.com/users/mj-harvey/followers","following_url":"https://api.github.com/users/mj-harvey/following{/other_user}","gists_url":"https://api.github.com/users/mj-harvey/gists{/gist_id}","starred_url":"https://api.github.com/users/mj-harvey/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mj-harvey/subscriptions","organizations_url":"https://api.github.com/users/mj-harvey/orgs","repos_url":"https://api.github.com/users/mj-harvey/repos","events_url":"https://api.github.com/users/mj-harvey/events{/privacy}","received_events_url":"https://api.github.com/users/mj-harvey/received_events","type":"User","site_admin":false}],"milestone":null,"comments":3,"created_at":"2016-11-16T13:01:13Z","updated_at":"2016-11-16T15:05:49Z","closed_at":null,"body":"Is there a way to add diffuse functions in the basis sets used for the QM calculations in parameterize (i.e. 6-31+G* and aug-cc-pVDZ)? This might be important when dealing with anions."},"comment":{"url":"https://api.github.com/repos/Acellera/htmd/issues/comments/260968317","html_url":"https://github.com/Acellera/htmd/issues/189#issuecomment-260968317","issue_url":"https://api.github.com/repos/Acellera/htmd/issues/189","id":260968317,"user":{"login":"j3mdamas","id":10810178,"avatar_url":"https://avatars.githubusercontent.com/u/10810178?v=3","gravatar_id":"","url":"https://api.github.com/users/j3mdamas","html_url":"https://github.com/j3mdamas","followers_url":"https://api.github.com/users/j3mdamas/followers","following_url":"https://api.github.com/users/j3mdamas/following{/other_user}","gists_url":"https://api.github.com/users/j3mdamas/gists{/gist_id}","starred_url":"https://api.github.com/users/j3mdamas/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/j3mdamas/subscriptions","organizations_url":"https://api.github.com/users/j3mdamas/orgs","repos_url":"https://api.github.com/users/j3mdamas/repos","events_url":"https://api.github.com/users/j3mdamas/events{/privacy}","received_events_url":"https://api.github.com/users/j3mdamas/received_events","type":"User","site_admin":false},"created_at":"2016-11-16T15:05:49Z","updated_at":"2016-11-16T15:05:49Z","body":"You are right. I looked into the code, and for Gaussian (not for psi4 or Terachem), the diffuse functions are commented out. There should be a reason for that, and @mj-harvey should have an answer for that."}}
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