Skip to content

Gradients only available up to Rn? #111

@rafaelpap

Description

@rafaelpap

Describe the bug
When asking for gradients for atoms beyond Rn the output is NaN.
I wonder if it is a bug.

To Reproduce
Steps to reproduce the behaviour:

  1. happens with input (include input files): rah2ob.xyz has gradients as NaN

  2. start dftd4 with (all the options here): dftd4 --func tpssh -c 2 --grad kk rah2ob.xyz

  3. output showing the error: rah2ob.out

Please provide all input and output file such that we confirm your report.
ra_and_rn.zip
Expected behaviour
A clear and concise description of what you expected to happen.
I expected a result similar to the one in rnh2ob.out

Additional context
If I run dftd4 rah2ob.xyz there is no data for Ra in the "Atomic reference systems (in atomic units):" table.

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