Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Charges (AKA populations) #67

Open
mattwelborn opened this issue Dec 2, 2019 · 2 comments
Open

Charges (AKA populations) #67

mattwelborn opened this issue Dec 2, 2019 · 2 comments

Comments

@mattwelborn
Copy link
Collaborator

Add atomic charges/populations to the schema. The field needs to carry information about both the charge method and the electronic structure method. One possibility is to use our current convention and name fields like scf_lowdin_charges, scf_mulliken_charges, etc.

Another would be to keep the method in the name, but then have a list of charge methods, e.g.

{
  "scf_charges": [
    {"charges": [1,2,3,4],
      "charge_method": "lowdin"
    },
    {"charges": [5,6,7,8],
      "charge_method": "mulliken"
    }
  ]
}

Or finally, it could just be a great big list:

{
  "charges": [
    {"charges": [1,2,3,4],
      "charge_method": "lowdin",
      "method": "scf"
    },
    {"charges": [5,6,7,8],
      "charge_method": "mulliken",
      "method": "mp2 relaxed"
    }
  ]
}
@dgasmith
Copy link
Collaborator

dgasmith commented Dec 2, 2019

Worth thinking about other one electron properties like bond orders, ESPs, electronegativity, frequencies, etc. Best to work through a wholistic solution in this space so that everything can be consistent.

@mattwelborn
Copy link
Collaborator Author

Speaking of bond orders: MolSSI/QCFractal#414

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

No branches or pull requests

2 participants