Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy-Reference-Cited by-同舟云学术

Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy

Published:2013-08-28 Issue:9 Volume:9 Page:3986-3994
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ramabhadran Raghunath O.¹,Raghavachari Krishnan¹

Affiliation:

1. Department of Chemistry, Indiana University, Bloomington, Indiana 47405, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400465q

Reference152 articles.

1. Theory and Applications of Computational Chemistry The First Forty Years;Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds;Elsevier:Amsterdam, The Netherlands, 2005; pp1–7.

2. N�herungsmethode zur L�sung des quantenmechanischen Mehrk�rperproblems

3. Note on an Approximation Treatment for Many-Electron Systems

4. Approximate fourth-order perturbation theory of the electron correlation energy

5. Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory

Cited by 66 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Carbon-chain chemistry in the interstellar medium;Astrophysics and Space Science;2024-04

2. Autobench V1.0: Benchmarking Automation for Electronic Structure Calculations;Journal of Chemical Information and Modeling;2024-03-27

3. On the utmost importance of the geometry factor of accuracy in the quantum chemical calculations of 31P NMR chemical shifts: New efficient pecG-n (n = 1, 2) basis sets for the geometry optimization procedure;The Journal of Chemical Physics;2024-02-27

4. Accurate Enthalpies of Formation for PFAS from First-Principles: Combining Different Levels of Theory in a Generalized Thermochemical Hierarchy;ACS Physical Chemistry Au;2024-02-27

5. High-Throughput Predictions of Accurate Enthalpies of Formation for Larger Molecules Utilizing the Bond Difference Correction Method;The Journal of Physical Chemistry Letters;2024-01-22