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8 results in Keywords: multireference

Theoretical and Computational Chemistry

Working Paper

Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)

Fang Liu, Michael Filatov, Todd J. Martínez

Version 1 posted 12 April 2019

760

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Citations

Theoretical and Computational Chemistry

Working Paper

A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction

Hugh G. A. Burton, Alex Thom

Version 1 posted 08 May 2019

748

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Theoretical and Computational Chemistry

Working Paper

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: I. Valence Excited States

Teagan Costain, Victoria Ogden, Simon Neville, Michael Schuurman

Version 1 posted 29 March 2024

263

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Theoretical and Computational Chemistry

Working Paper

Towards a Stochastic Complete Active Space Second Order Perturbation Theory

Arta A. Safari, Giovanni Li Manni, Robert J. Anderson

Version 1 posted 28 July 2023

189

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Theoretical and Computational Chemistry

Working Paper

Multi-d-occupancy as an alternative definition for the double-d-shell effect

Matheus Morato Ferreira de Moraes, Yuri Alexandre Aoto

Version 1 posted 07 July 2023

169

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Theoretical and Computational Chemistry

Working Paper

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Daniel King, Matthew Hermes, Donald Truhlar, Laura Gagliardi

Version 1 posted 15 June 2022

404

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Theoretical and Computational Chemistry

Working Paper

The Ranked-Orbital Approach to Selecting Active Spaces

Daniel King, Laura Gagliardi

Version 1 posted 08 January 2021

866

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Theoretical and Computational Chemistry

Working Paper

FCIQMC–CASPT2 with Imaginary–Time–Averaged Wave Functions

Arta Safari, Robert Anderson, Ali Alavi, Giovanni Li Manni

Version 1 posted 01 November 2024

145

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8 results in multireference in Keywords: multireference

Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)

A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: I. Valence Excited States

Towards a Stochastic Complete Active Space Second Order Perturbation Theory

Multi-d-occupancy as an alternative definition for the double-d-shell effect

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

The Ranked-Orbital Approach to Selecting Active Spaces

FCIQMC–CASPT2 with Imaginary–Time–Averaged Wave Functions

8 results in Keywords: multireference