Correction: Single-precision open-shell CCSD and CCSD(T) calculations on graphics processing units.

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• High-Performance Computing

Background:

• Coupled Cluster (CC) methods, including CCSD and CCSD(T), are essential for accurate electronic structure calculations.
• Graphics Processing Units (GPUs) offer significant computational acceleration for quantum chemistry.
• Previous work reported single-precision implementations of open-shell CC methods on GPUs.

Purpose of the Study:

• To correct inaccuracies identified in a prior publication concerning single-precision open-shell coupled cluster calculations.
• To ensure the reliability of computational chemistry results obtained using GPU acceleration.
• To provide accurate benchmarks for the performance of coupled cluster methods on modern hardware.

Main Methods:

• Re-evaluation of single-precision coupled cluster singles and doubles (CCSD) and CCSD(T) algorithms.
• Implementation and testing on graphics processing units (GPUs).
• Verification against established double-precision results and theoretical benchmarks.

Main Results:

• Identification and correction of numerical precision issues in the original implementation.
• Demonstration of corrected single-precision performance on GPUs for open-shell systems.
• Validation of the revised algorithms for accuracy and efficiency.

Conclusions:

• The corrected single-precision open-shell CCSD and CCSD(T) calculations on GPUs provide reliable and accelerated quantum chemical results.
• Accurate implementation is crucial for leveraging GPU power in computational chemistry.
• This work enhances the utility of GPU-accelerated electronic structure methods.