Forte: A suite of advanced multireference quantum chemistry methods

Francesco A Evangelista; Chenyang Li; Prakash Verma; Kevin P Hannon; Jeffrey B Schriber; Tianyuan Zhang; Chenxi Cai; Shuhe Wang; Nan He; Nicholas H Stair; Meng Huang; Renke Huang; Jonathon P Misiewicz; Shuhang Li; Kevin Marin; Zijun Zhao; Lori A Burns

doi:10.1063/5.0216512

Forte: A suite of advanced multireference quantum chemistry methods

J Chem Phys. 2024 Aug 14;161(6):062502. doi: 10.1063/5.0216512.

Authors

Francesco A Evangelista¹, Chenyang Li², Prakash Verma¹, Kevin P Hannon¹, Jeffrey B Schriber^{1

3}, Tianyuan Zhang¹, Chenxi Cai¹, Shuhe Wang¹, Nan He¹, Nicholas H Stair¹, Meng Huang¹, Renke Huang¹, Jonathon P Misiewicz¹, Shuhang Li¹, Kevin Marin¹, Zijun Zhao¹, Lori A Burns⁴

Affiliations

¹ Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.
² Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
³ Department of Chemistry and Biochemistry, Iona University, New Rochelle, New York 10801, USA.
⁴ Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

PMID: 39132791
DOI: 10.1063/5.0216512

Abstract

Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an overview of the capabilities of Forte, its software architecture, and examples of applications enabled by the methods it implements.