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Benchmarking the Accuracy of Seniority-Zero Wave Function Methods for Noncovalent Interactions.

Filip Brzęk¹, Katharina Boguslawski^1,2, Paweł Tecmer¹

¹Institute of Physics, Faculty of Physics, Astronomy and Informatics , Nicolaus Copernicus University in Torun , Grudziadzka 5 , 87-100 Torun , Poland.

Journal of Chemical Theory and Computation

|May 29, 2019

Summary

Seniority-zero wave function methods, like pair Coupled Cluster Doubles (pCCD), are evaluated for modeling noncovalent interactions. Post-pCCD corrections offer efficient and accurate alternatives for studying weakly bound systems.

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Area of Science:

Quantum chemistry
Computational chemistry
Theoretical chemistry

Background:

Accurate modeling of noncovalent interactions is crucial in chemistry.
Seniority-zero wave function methods offer a computationally efficient approach.
Understanding electron correlation effects is key to describing these interactions.

Purpose of the Study:

To assess seniority-zero wave function methods for noncovalent interactions.
To evaluate dynamic energy corrections applied to pair Coupled Cluster Doubles (pCCD).
To compare performance against established benchmarks and model systems.

Main Methods:

Focus on the pair Coupled Cluster Doubles (pCCD) ansatz.
Implementation of two dynamic energy correction methods: perturbation theory and linearized coupled cluster.
Benchmarking against the A24 data set and model complexes with covalent bond breaking.
Analysis using Symmetry-Adapted Perturbation Theory (SAPT).

Main Results:

pCCD is identified as a dispersion-free method.
Both post-pCCD correction approaches show promise for weakly bound systems.
Linearized coupled cluster correction on pCCD demonstrates high reliability and accuracy.
Small statistical and nonparallelity errors were observed for the corrected methods.

Conclusions:

Post-pCCD methods are computationally efficient alternatives to standard electronic structure methods for noncovalent interactions.
The linearized coupled cluster correction on pCCD is particularly reliable for various systems.
These methods provide accurate modeling of hydrogen bonds, dispersion, and mixed interactions.