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