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

Solvent not being added with G09 for TS quick-reaction coordinate #333

Closed
shoubhikraj opened this issue Apr 14, 2024 · 1 comment · Fixed by #334 or #339
Closed

Solvent not being added with G09 for TS quick-reaction coordinate #333

shoubhikraj opened this issue Apr 14, 2024 · 1 comment · Fixed by #334 or #339
Assignees
Labels
bug Something isn't working
Milestone

Comments

@shoubhikraj
Copy link
Collaborator

For quick reaction coordinate check, solvents are not being added to the input file with G09 (at least).

@t-young31
Copy link
Member

disp_species = Species(
name=f"{species.name}_disp",
atoms=species.atoms.copy(),
charge=species.charge,
mult=species.mult,
)

@t-young31 t-young31 added the bug Something isn't working label Apr 14, 2024
@t-young31 t-young31 added this to the v1.4.3 milestone Apr 14, 2024
@t-young31 t-young31 self-assigned this Apr 14, 2024
@t-young31 t-young31 mentioned this issue Apr 14, 2024
4 tasks
@t-young31 t-young31 linked a pull request May 18, 2024 that will close this issue
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

Successfully merging a pull request may close this issue.

2 participants