Fix B3LYP functional, which is supposed to use VWN(RPA) not VWN5. - Githubissues

dftlibs / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

https://dftlibs.org/xcfun/

Mozilla Public License 2.0

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Fix B3LYP functional, which is supposed to use VWN(RPA) not VWN5. #168

Open susilehtola opened 1 year ago

susilehtola commented 1 year ago

Description

Fixes B3LYP. Closes #167

Motivation and Context

B3LYP should be B3LYP, not B3LYP5.

How Has This Been Tested?

Screenshots (if appropriate):

Todos

Developer Interest
- [ ] Feature1
User-Facing for Release Notes
- [ ] Feature2

Types of changes

[x] Bug fix (non-breaking change which fixes an issue)
[ ] New feature (non-breaking change which adds functionality)
[ ] Breaking change (fix or feature that would cause existing functionality to change)

Questions

[ ] Question1

Status

[x] Ready to go

bast commented 1 year ago

I found this now in my emails. Sorry for the long wait ... ... looking and thinking. Mostly about backwards compatibility.