Skip to content

Include name of orbital when orbital energies or overlaps, etc. #15

@YHordijk

Description

@YHordijk

Currently when you request orbital energies or overlaps PyFrag will write columns named orbital_energyx instead of a more descriptive name, such as HOMO_energy or LUMO+4_HOMO-3_energy.

Metadata

Metadata

Assignees

No one assigned

    Labels

    bugSomething isn't working

    Type

    No type
    No fields configured for issues without a type.

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions