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

Task BSSE incompatible with numerical gradients #617

Open
edoapra opened this issue May 19, 2022 · 0 comments
Open

Task BSSE incompatible with numerical gradients #617

edoapra opened this issue May 19, 2022 · 0 comments
Labels

Comments

@edoapra
Copy link
Collaborator

edoapra commented May 19, 2022

Describe the bug
When task bsse is used in combination with numerical gradients, geometries made of just bqs are generated, causing the code to crash

Attach log files

dft_inpana: negative no. of electrons ?                   0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    30: task dft gradient numerical

To Reproduce
The following input triggers this behavior

start
geometry
H    -0.182900    0.000562   -0.0000
H    -0.953867    0.411879    0.0000
He    1.591015    0.039709    0.0000
end
basis
 *   library def2-svp
 bqH  library H  def2-svp
 bqHe library He def2-svp
end
bsse
 mon first 1 2
 mon second 3
end
dft
 print geometry
end
task dft gradient numerical

Additional context
See forum entry https://groups.google.com/g/nwchem-forum/c/EdJePm2sWuY/m/EVoeLR__AwAJ

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

No branches or pull requests

1 participant