Comments (2)
Thanks! Big fan of this project. Trying to test it everywhere.
from autode.
Many thanks for spotting this! The behaviour will be the same in Gaussian09, as the wrapper is identical bar the name. It's been updated on my branch and will (hopefully) be merged in the next few days
from autode.
Related Issues (20)
- Using autodE in Interactive python shell causes unusual change in units HOT 7
- Coordinating solvent molecules: THF and LDA HOT 1
- Division and multiplication of `autode.values.Value` creates wrong units
- Constraints are ignored by xTB for Molecule().optimise() HOT 1
- Add different levels of logging? HOT 1
- RFO should update the Hessian
- DIC iterated back-transform possible bug HOT 3
- Clarification / Advice flag `with_complexes` HOT 3
- Implementation IRC Scan HOT 2
- NWChem "driver" arguments within autodE HOT 4
- SVD did not converge: #143 (cont, supposedly fixed by #151) HOT 5
- Issue with SMILES builder HOT 1
- Mismatch in atom ordering if user overrides conformer generation method HOT 1
- Rename autode.opt.coordinates.primitive.Distance and use values for optimisers HOT 2
- NEB should throw an exception if number of images is less than 3
- autode.exceptions.NoConformers(xtb and orca) HOT 5
- Customization of input blocks ORCA HOT 4
- Q-Chem Memory Allocation HOT 3
- Q-Chem TS optimisation nearly converged error HOT 1
- Implement multi-step generic reactions 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 autode.