EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States.

Faraday Discussions 2026

View at publisher
Authors: Katharina Bogusławski, Paweł Tecmer
DOI: 10.1039/d6fd00062b
Cited by: 1
References: 98

Abstract

We introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combines the computational efficiency of the pCCD ansatz with...

Fields of Study & Subjects

Advanced Chemical Physics Studies Spectroscopy and Quantum Chemical Studies Magnetism in coordination complexes

Publication details

Journal / source
Faraday Discussions
Publisher
Royal Society of Chemistry (RSC)
Publication date
1 January 2026
Language
EN