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Theoretical and Computational Chemistry

Working Paper

In Defense of (Certain) Pople-Type Basis Sets

Montgomery Gray, Paige Bowling, John Herbert

Version 1 posted 22 January 2024

421

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Theoretical and Computational Chemistry

Working Paper

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

Montgomery Gray, Paige Bowling, John Herbert

Version 1 posted 26 August 2022

307

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Theoretical and Computational Chemistry

Working Paper

Origins of Offset-Stacking in Porous Frameworks

Montgomery Gray, John Herbert

Version 1 posted 01 December 2022

260

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Theoretical and Computational Chemistry

Working Paper

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Montgomery Gray, John Herbert

Version 2 posted 27 December 2021

795

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Physical Chemistry

Working Paper

Simplified Tuning of Long-Range Corrected Density Functionals for Use in Symmetry-Adapted Perturbation Theory

Montgomery Gray, John Herbert

Version 1 posted 10 June 2021

280

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Theoretical and Computational Chemistry

Working Paper

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Montgomery Gray, John Herbert

Version 1 posted 04 March 2024

147

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Theoretical and Computational Chemistry

Review

Density functional theory for van der Waals complexes: Size matters

Montgomery Gray, John Herbert

Version 3 posted 07 February 2024

560

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Refine Search

7 results in Montgomery Gray in Authors: Montgomery Gray

In Defense of (Certain) Pople-Type Basis Sets

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

Origins of Offset-Stacking in Porous Frameworks

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Simplified Tuning of Long-Range Corrected Density Functionals for Use in Symmetry-Adapted Perturbation Theory

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Density functional theory for van der Waals complexes: Size matters

7 results in Authors: Montgomery Gray