CARES - Chemically-AccuRate Excited States
The CARES project, led by Denis Jacquemin, aims to extend and diversify the QUEST database so as to provide ultra-high-precision reference data for excited-state calculations.
Project summary
CARES is a theoretical chemistry project aiming to provide a large and diverse database of chemically-accurate reference values for excited-state calculations. Building on the experience of the two groups involved in the project, the objectives of CARES are: i) to develop a new selected CI algorithm allowing reaching chemically-accurate results for large compounds; ii) to extend the currently-available database to properties relevant for both core spectroscopies and dynamic studies; iii) to benchmark a large panel of low-order popular and emerging methods including density-based and wavefunction-based theories; iv) to provide a free and user-friendly interface to download all key results, in particular the reference data.

Project members
Denis JACQUEMIN
Professor
Project Manager
Aymeric BLONDEL
Engineer
External partners
Dr. PF. Loos
LCPQ Toulouse
Martial Boggio-Pasqua
LCPQ Toulouse
Anthony Scemama
LCPQ Toulouse
