Challenges and opportunities of quantum-computational chemistry

: This article has summarized the main academic communications from the forum titled as “Theoretical Chemistry in the Age of Quantum Computational Chemistry” which has been granted by National Natural Science Foundation of China (NSFC) and held in Hefei on July 31, 2022. Firstly, the main characters of quantum-computational chemistry (QCC) have been introduced. And some current important challenges of the QCC are also pointed out. Secondly, we have mainly discussed the progress of the QCC in China and new research directions based on current noisy and future fault-tolerant quantum computing platforms. At the same time, in order to meet the major technical needs in future developments, some key scientific issues in this field are suggested in the next 5–10 years, and some strategic suggestions for strengthening the support of NSFC were proposed.