Enabling Rapid and Accurate Construction of CCSD(T)-Level Potential Energy Surface of Large Molecules Using Molecular Tailoring Approach-Reference-Cited by-同舟云学术

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Enabling Rapid and Accurate Construction of CCSD(T)-Level Potential Energy Surface of Large Molecules Using Molecular Tailoring Approach

Published:2022-02-16 Issue:8 Volume:126 Page:1458-1464
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Khire Subodh S.¹,Gurav Nalini D.¹,Nandi Apurba²^ORCID,Gadre Shridhar R.¹^ORCID

Affiliation:

1. Department of Scientific Computing, Modelling and Simulation, Savitribai Phule Pune University, Pune 411 007, India

2. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States

Funder

National Supercomputing Mission (NSM), New Delhi India

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c00025

Reference29 articles.

1. Permutationally invariant potential energy surfaces in high dimensionality

2. Permutationally Invariant Potential Energy Surfaces

3. Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

4. Constructing high-dimensional neural network potentials: A tutorial review

5. Gaussian approximation potentials: A brief tutorial introduction

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1. Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules;Artificial Intelligence Chemistry;2024-06

2. Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands;Journal of the American Chemical Society;2023-04-20

3. Multifidelity Neural Network Formulations for Prediction of Reactive Molecular Potential Energy Surfaces;Journal of Chemical Information and Modeling;2023-04-12

4. Constructing Potential Energy Surface with Correlated Theory for Dipeptides Using Molecular Tailoring Approach;ChemPhysChem;2023-03-09

5. Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method;Journal of Chemical Theory and Computation;2023-02-08

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