Frozen Natural Orbitals‐Based Coupled‐Cluster Singles, Doubles, and (full) Triples ‐ A Computational Study

• Published in: Chemistry, an Asian journal Vol. 20; no. 14; pp. e00472 - n/a
• Main Authors: Manisha, Manohar, Prashant Uday
• Format: Journal Article
• Language: English
• Published: Germany 01.07.2025
• Subjects: CCSDT; FNO; Force constant; Single precision; Triplet–singlet gaps; Vibrational frequency; XFNO; Triplet–singlet gaps; Vibrational frequency; FNO; XFNO; Single precision; Force constant; CCSDT

Frozen (F) natural orbitals (NO) approach in coupled cluster (CC) singles and doubles (SD) and equation‐of‐motion (EOM) CCSD methods is well‐known for provide cost‐effective yet accurate alternative for energy computation. In this article, we extend the FNO approach to CCSDT (CC with singles, double...