This repository has been archived by the owner on Sep 1, 2021. It is now read-only.
Orca Input Deck and MO calculation for higher shells #10
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
ORCA read interface - only active if the installed openbabel version doesn't support reading ORCA output files
…oordinates) D5-shell calculation corrected MO widget can now be re-opened with correct contents being displayed
[5D] and [9G] Molden keywords supported for MO calculations
|
I just asked on the list if people would be amenable to using GitHub pull requests, replacing Gerrit - sorry you had so much trouble. This is quite a large branch, I will try to take a look at it soon, test it and get it merged. Thanks for your contribution! |
|
Thanks a lot !!!! From: Geoff Hutchison [notifications@github.com] — |
This was referenced Apr 27, 2016
Closed
Closed
This was referenced Apr 27, 2016
Closed
psavery
pushed a commit
to psavery/avogadro
that referenced
this pull request
Feb 20, 2017
Add distance label while drawing occurs for immediate feedback.
Sign up for free
to subscribe to this conversation on GitHub.
Already have an account?
Sign in.
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Hi,
sry for using this way,but I hope it will be acceptable for you to review and hopefully merge my code via this pull request. I have not been able to create an account for kitware/gerrit stuff (several tries, at least 3 accounts created but non of them could be used for more than one login), so I finally gave up ...
This code supports an orca input deck, the calculation of MOs for shells F7 up to I13 (only for spherical coordinates) and reading orca output files and molden files written by Orca_2mkl for MO calculation.
I hope these features will be useful also for other users not only for the coworkers in our institute.
Thanks for all,
Dagmar