Skip to content

SAPT(DFT) might forget about freezing core #3141

@konpat

Description

@konpat

When one runs SAPT0 via the SAPT(DFT) pathway with the following options:

set SAPT_DFT_FUNCTIONAL HF
set SAPT_DFT_MP2_DISP_ALG FISAPT
energy('sapt(dft)')

the algorithm forgets to freeze the core in the exchange-dispersion term. This does not happen when SAPT_DFT_MP2_DISP_ALG == 'FISAPT'.

I'll submit a PR with the fix very soon.

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