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.

Sign up for GitHub

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

Jump to bottom

molpro: 2021.2.1 -> 2022.1.1 #158

Draft
wants to merge 4 commits into
base: master
Choose a base branch
from
Draft

molpro: 2021.2.1 -> 2022.1.1 #158

wants to merge 4 commits into from

Conversation

markuskowa
Copy link
Collaborator

@markuskowa markuskowa commented Feb 10, 2022 •
edited
Loading

https://www.molpro.net/manual/doku.php?id=recent_changes#new_features_of_molpro20221

The following things have changed:

  • The test now fails, since optg/freq optimize to the state averaged energies per default instead of the ground state
  • a direct sequence of opt; freq; does not work any more (at least with numerical gradients). A mcscf block in between is now required.
  • Analytic gradients ({rs2;noxec;}) are unstable, when run in a sandbox. It either fails in optg or freq, but runs fine, when run as user outside the sandbox.

@markuskowa markuskowa marked this pull request as draft February 10, 2022 17:26
@markuskowa markuskowa marked this pull request as ready for review February 11, 2022 10:00
@markuskowa markuskowa marked this pull request as draft February 11, 2022 12:46
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
1 participant
@markuskowa