{"repo":"pfloos/QUESTDB","free":true,"listed":false,"github":"https://github.com/pfloos/QUESTDB","clone":"git clone https://github.com/pfloos/QUESTDB.git","description":"QUESTDB: A Database of Highly-Accurate Excitation Energies","language":"TeX","stars":27,"topics":["computational-chemistry","electronic-structure-calculations","excited-states","quantum-chemistry","quantum-chemistry-methods","quantum-chemistry-programs","benchmarking","database","dataset"],"license":"CC-BY-SA-4.0","category":"databases-storage","readme_excerpt":"🚀 QUESTDB: A Database of Highly-Accurate Excitation Energies --- 📚 Table of Contents - ✨ Key Features - 🧪 Why Use QUESTDB? - 📂 Repository Contents - ⚡ Charged Excitations (charged/) - valence IPs - DIPs - core IPs - 👥 Contributors - 📚 Main References - 📖 Other References - 🔋 Extension to Charged Excitations - 🗂️ Data Structure - 💰 Funding - 🧮 HPC resources --- ✨ Key Features - 🔬 High Accuracy: Data obtained using state-of-the-art methods (FCI, CC3, CCSDT, CCSDTQ, CC4, CASPT2/3, NEVPT2, etc.) - 🌍 Wide Chemical Coverage: Includes small molecules, radicals, charged species, and transition metal complexes. - 🎯 Challenging Excitations: Focus on double excitations and intramolecular charge-transfer (CT) states . - 🛠️ Continuously Updated: Regularly improved with new high-level calculations and critical assessments. - 📂 Easy-to-Use Format: Organized .xlsx spreadsheets and .json files for simple extraction and analysis. --- 🧪 Why Use QUESTDB? QUESTDB supports researchers to: - Benchmark TD-DFT, wavefunction-based, and emerging excited-state methods. - Guide the development of new computational models. - Facilitate interpretation of experimental spectra and photochemistry. Note: Our vision is to establish QUESTDB as a cornerstone resource for benchmarking and training the next generation of AI-driven models in excited-state science. --- ⚙️ Scripts for Subset Generation and Analysis This repository includes Python scripts to help users generate representative \"diet\" su","default_branch":null,"files":null,"tree":[],"storefront":"/r/pfloos","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/pfloos/QUESTDB/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}