Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition-Reference-Cited by-同舟云学术

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Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition

Published:2022-04-21 Issue:5 Volume:18 Page:2959-2974
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hellmann Lars¹²^ORCID,Tölle Johannes¹²,Niemeyer Niklas¹²^ORCID,Neugebauer Johannes¹²^ORCID

Affiliation:

1. Theoretische Organische Chemie, Organisch-Chemisches Institut, Westfälische Wilhelms-Universität Münster, Corrensstraße 36, 48149 Münster, Germany

2. Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 36, 48149 Münster, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00131

Reference93 articles.

1. Density-Functional Theory for Time-Dependent Systems

2. Time-Dependent Density Functional Response Theory for Molecules

3. Fundamentals of Time-Dependent Density Functional Theory

4. Time‐Dependent Density Functional Theory

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3. Automatic Generation of Auxiliary Basis Sets in Spherical Representation Using the Cholesky Decomposition;The Journal of Physical Chemistry A;2023-10-06

4. Minimal Auxiliary Basis Set Approach for the Electronic Excitation Spectra of Organic Molecules;The Journal of Physical Chemistry Letters;2023-02-14

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