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Theoretical and Computational Chemistry

Working Paper

Benchmarking London dispersion corrected density functional theory for noncovalent ion-pi interactions

Sebastian Spicher, Eike Caldeweyher, Andreas Hansen, Stefan Grimme

Version 3 posted 03 May 2021

1,003

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Inorganic Chemistry

Working Paper

The Discrete Existence of Singlet Nitrenium Ions Revisited: Computational Studies of Non-Aryl Nitrenium Ions and Their Rearrangements

Daniel Falvey

Version 1 posted 02 April 2018

870

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Organic Chemistry

Working Paper

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

carmelo Naim, Frédéric Castet, Eduard Matito

Version 1 posted 07 June 2021

287

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Theoretical and Computational Chemistry

Working Paper

The Performance of Dunning, Jensen and Karlsruhe Basis Sets on Computing Relative Energies and Geometries

Karl Kirschner, Dirk Reith, Wolfgang Heiden

Version 2 posted 23 December 2019

2,658

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Theoretical and Computational Chemistry

Working Paper

Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

Krishnamohan Prasanna, Sooraj Sunil, Ajith Kumar, Jamesh Joseph

Version 1 posted 02 February 2021

498

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1

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Theoretical and Computational Chemistry

Working Paper

An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures

Calum Snowdon, Giuseppe Maria Junior Barca

Version 2 posted 19 September 2024

94

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Theoretical and Computational Chemistry

Working Paper

High-performance multi-GPU analytic RI-MP2 energy gradients

Ryan Stocks, Elise Palethorpe, Giuseppe Maria Junior Barca

Version 1 posted 19 February 2024

302

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Theoretical and Computational Chemistry

Working Paper

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

James Shee, Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head-Gordon

Version 1 posted 25 October 2021

576

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Earth, Space, and Environmental Chemistry

Working Paper

Standard Molar Enthalpies of Formation of Halomethanes Based on Quantum Chemical Computations

Konstantinos Kalamatianos

Version 1 posted 01 September 2020

316

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Theoretical and Computational Chemistry

Working Paper

Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit

Justin Villard, Martin Peter Bircher, Ursula Rothlisberger

Version 1 posted 20 April 2023

318

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Refine Search

15 results in MP2 in Keywords: MP2

Benchmarking London dispersion corrected density functional theory for noncovalent ion-pi interactions

The Discrete Existence of Singlet Nitrenium Ions Revisited: Computational Studies of Non-Aryl Nitrenium Ions and Their Rearrangements

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

The Performance of Dunning, Jensen and Karlsruhe Basis Sets on Computing Relative Energies and Geometries

Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures

High-performance multi-GPU analytic RI-MP2 energy gradients

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

Standard Molar Enthalpies of Formation of Halomethanes Based on Quantum Chemical Computations

Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit

15 results in Keywords: MP2