{
  "id": 95037,
  "title": "What goes into calculating scalar coupling constant?",
  "url": "/competitions/champs-scalar-coupling/discussion/95037",
  "author_name": "",
  "post_date": "2019-06-09T13:30:29.889669100Z",
  "votes": 4,
  "comment_count": 3,
  "views": 0,
  "content": "<p>Hello,</p>\n\n<p>Based on data description, the scalar coupling constant is made up of following components:\n1. Fermi Contact contribution\n2. Spin-dipolar contribution\n3. Paramagnetic spin-orbit contribution\n4. Diamagnetic spin-orbit contribution</p>\n\n<p>I am not a domain expert so if some one can shed some light on some papers/pseudo codes on calculating these components, it would be a huge public service. </p>\n\n<p>I am trying to catch up on the topic via papers shared, but I thought of asking this question when the competition has just started so that people get the benefit of knowledge shared about make up of scalar coupling constant.</p>",
  "messages": [
    {
      "id": "548493",
      "postDate": "06/09/2019 13:30:29",
      "content": "<p>Hello,</p>\n\n<p>Based on data description, the scalar coupling constant is made up of following components:\n1. Fermi Contact contribution\n2. Spin-dipolar contribution\n3. Paramagnetic spin-orbit contribution\n4. Diamagnetic spin-orbit contribution</p>\n\n<p>I am not a domain expert so if some one can shed some light on some papers/pseudo codes on calculating these components, it would be a huge public service. </p>\n\n<p>I am trying to catch up on the topic via papers shared, but I thought of asking this question when the competition has just started so that people get the benefit of knowledge shared about make up of scalar coupling constant.</p>",
      "rawMarkdown": "Hello,\n\nBased on data description, the scalar coupling constant is made up of following components:\n1. Fermi Contact contribution\n2. Spin-dipolar contribution\n3. Paramagnetic spin-orbit contribution\n4. Diamagnetic spin-orbit contribution\n\nI am not a domain expert so if some one can shed some light on some papers/pseudo codes on calculating these components, it would be a huge public service. \n\nI am trying to catch up on the topic via papers shared, but I thought of asking this question when the competition has just started so that people get the benefit of knowledge shared about make up of scalar coupling constant.",
      "votes": null
    },
    {
      "id": "548513",
      "postDate": "06/09/2019 14:03:33",
      "content": "<p>To calculate the terms directly you need expensive ab initio computation. There is explanation and maths of how to do that in this paper: <a href=\"https://arxiv.org/pdf/0708.3589.pdf\">https://arxiv.org/pdf/0708.3589.pdf</a></p>\n\n<p>If you ignore the maths, then the text does describe the physical meaning of the four terms.</p>",
      "rawMarkdown": "To calculate the terms directly you need expensive ab initio computation. There is explanation and maths of how to do that in this paper: https://arxiv.org/pdf/0708.3589.pdf\n\nIf you ignore the maths, then the text does describe the physical meaning of the four terms.",
      "votes": null
    },
    {
      "id": "548520",
      "postDate": "06/09/2019 14:16:38",
      "content": "<p>Thanks for sharing the article.</p>\n\n<p>If it's expensive, then the next steps are to find variables/properties which can be pseudo of the above properties to come up with scalar coupling constant for test data set. </p>",
      "rawMarkdown": "Thanks for sharing the article.\n\nIf it's expensive, then the next steps are to find variables/properties which can be pseudo of the above properties to come up with scalar coupling constant for test data set.",
      "votes": null
    },
    {
      "id": "548535",
      "postDate": "06/09/2019 14:41:18",
      "content": "<p>That would be Dihedral Angles, Substituent effects, Hybridization and Ring Strain. See <a href=\"https://socratic.org/questions/what-factors-affect-coupling-constants\">https://socratic.org/questions/what-factors-affect-coupling-constants</a></p>",
      "rawMarkdown": "That would be Dihedral Angles, Substituent effects, Hybridization and Ring Strain. See https://socratic.org/questions/what-factors-affect-coupling-constants",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 548513,
      "author_name": "phucco",
      "author_url": "",
      "post_date": "06/09/2019 14:03:33",
      "content": "<p>To calculate the terms directly you need expensive ab initio computation. There is explanation and maths of how to do that in this paper: <a href=\"https://arxiv.org/pdf/0708.3589.pdf\">https://arxiv.org/pdf/0708.3589.pdf</a></p>\n\n<p>If you ignore the maths, then the text does describe the physical meaning of the four terms.</p>",
      "votes": null,
      "replies": [
        {
          "id": 548520,
          "author_name": "vikasmalhotra08",
          "author_url": "",
          "post_date": "06/09/2019 14:16:38",
          "content": "<p>Thanks for sharing the article.</p>\n\n<p>If it's expensive, then the next steps are to find variables/properties which can be pseudo of the above properties to come up with scalar coupling constant for test data set. </p>",
          "votes": null,
          "replies": []
        },
        {
          "id": 548535,
          "author_name": "phucco",
          "author_url": "",
          "post_date": "06/09/2019 14:41:18",
          "content": "<p>That would be Dihedral Angles, Substituent effects, Hybridization and Ring Strain. See <a href=\"https://socratic.org/questions/what-factors-affect-coupling-constants\">https://socratic.org/questions/what-factors-affect-coupling-constants</a></p>",
          "votes": null,
          "replies": []
        }
      ]
    }
  ],
  "raw_markdown_by_id": {
    "548493": "Hello,\n\nBased on data description, the scalar coupling constant is made up of following components:\n1. Fermi Contact contribution\n2. Spin-dipolar contribution\n3. Paramagnetic spin-orbit contribution\n4. Diamagnetic spin-orbit contribution\n\nI am not a domain expert so if some one can shed some light on some papers/pseudo codes on calculating these components, it would be a huge public service. \n\nI am trying to catch up on the topic via papers shared, but I thought of asking this question when the competition has just started so that people get the benefit of knowledge shared about make up of scalar coupling constant.",
    "548513": "To calculate the terms directly you need expensive ab initio computation. There is explanation and maths of how to do that in this paper: https://arxiv.org/pdf/0708.3589.pdf\n\nIf you ignore the maths, then the text does describe the physical meaning of the four terms.",
    "548520": "Thanks for sharing the article.\n\nIf it's expensive, then the next steps are to find variables/properties which can be pseudo of the above properties to come up with scalar coupling constant for test data set.",
    "548535": "That would be Dihedral Angles, Substituent effects, Hybridization and Ring Strain. See https://socratic.org/questions/what-factors-affect-coupling-constants"
  },
  "source": "meta"
}