Comments (3)
pprcht
commented on June 11, 2024
Do you really mean diatomics BrO and IO? S_conf is zero for those.
from crest.
xiki-tempula
commented on June 11, 2024
@pprcht Yes, From my test case, these two seems to be the only one failing.
I know that these are zero but for the purpose of automation. It might be good to give the same output but put zero there.
from crest.
pprcht
commented on June 11, 2024
#51 should fix it
from crest.
Related Issues (20)
- Support compiling code under Windows HOT 1
- Patches to compile 3.0pre for unix platforms HOT 1
- QCG final geometry optimization at GFN-FF HOT 3
- --constrain does not create file HOT 1
- Output gets deleted HOT 3
- Initial geometry optimization error HOT 7
- Tautomerism screening with gfnff HOT 2
- Parallelization issue during iMTD-GC in crest 3.0 HOT 12
- Issue with QCG calculations in CREST 3.0 HOT 14
- tautomerize failure with gff, success with other ffs HOT 1
- compilation of crest3 fails when using "-DCMAKE_INSTALL_PREFIX" HOT 4
- Crest version 3 using QCG, is it to have a charged solvent? HOT 3
- Crest version 3 using QCG, issues with water as solvent HOT 5
- Updating conda to the latest version
- QCG failed with Hexane as solute HOT 2
- Crest 3 QCG, final xTB optimisations not using the available cores HOT 6
- Feature Suggestion: One sided harmonic constraint HOT 2
- Understanding final solvation free energy calculation with QCG HOT 6
- Utilizing the GROW results for conducting multiple QCG solvation FE calculations
- Defaults equivalence: v. 2.12 and v.3.01 HOT 1
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from crest.