ab initio simulations with ORCA

By nicolas onofrio¹; Alejandro Strachan¹

1. Purdue University

ab initio and density functional theory calculations dedicated to molecular systems

Launch Tool

You must login before you can run this tool.

Version 1.3.3 - published on 22 Jan 2018

doi:10.4231/D32R3P00R cite this

Open source: license | download

View All Supporting Documents

• About
• Usage
• Citations
• Questions
• Reviews
• Wishlist
• Versions
• Supporting Docs

Supporting Docs

• (PDF, 1.37 MB)ORCAtool-LearningModule.pdf
• (PPTX, 518.86 KB)OnlineSimulation-O-Atom-Spin.pptx
• (PPTX, 484.92 KB)OnlineSimulation-O2-Structure-Spin.pptx
• (PPTX, 557.46 KB)OnlineSimulation-BindingCurves-H2.pptx
• OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules