8000 Support specifying general contraction schemes in the basis set · Issue #351 · MolSSI/QCElemental · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content
Support specifying general contraction schemes in the basis set #351
Open
@awvwgk

Description

@awvwgk

Is your feature request related to a problem? Please describe.

The basis set format allows the description of segmented basis sets, however for general contraction schemes the schema is suboptimal and would not allow programs with optimized code paths for generalized contraction schemes make use of them easily.

Describe the solution you'd like

A way to specify a set of contraction coefficients angular momenta for primitive exponents to specify general contraction schemes.

Describe alternatives you've considered

Implement custom detection logic to reduce a segmented contraction scheme to a general one, however this requires some heuristics to determine whether the segmented code path or general one might be more effective.

Additional context

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions

      0