General-order open-shell coupled-cluster method with partial-spin adaptation II: further formulations, simplifications, implementations, and numerical results

TL;DR

This paper extends the general-order open-shell coupled-cluster method with partial-spin adaptation by introducing new formulations, simplifications, and implementation details, along with numerical results demonstrating its effectiveness.

Contribution

It provides further formulations, simplifications, and implementation strategies for the partial-spin adapted coupled-cluster method, along with numerical validation.

Findings

Enhanced formulations and simplifications for the PSA-CC method

Implementation strategies including hash-table canonicalizations

Numerical results demonstrating method performance

Abstract

This is a continuation of the previous work (arXiv:2403.10128). Additional aspects such as linear combinations of projections and hash-table canonicalizations are described. Implementations of the general-order partial-spin adaptation (PSA) coupled-cluster (CC) method are outlined. Numerical results are reported.