Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation-Reference-Cited by-同舟云学术

Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation

Published:2024-05-29 Issue:11 Volume:20 Page:4689-4702
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Chakraborty Rahul¹^ORCID,de Moraes Matheus Morato F.¹^ORCID,Boguslawski Katharina¹^ORCID,Nowak Artur¹,Świerczyński Julian²,Tecmer Paweł¹^ORCID

Affiliation:

1. Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, Grudziadzka 5, 87-100 Toruń, Poland

2. Institute of Engineering and Technology, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, Grudzia̧dzka 5, 87-100 Toruń, Poland

Funder

Ministerstwo Edukacji i Nauki

HORIZON EUROPE European Research Council

Narodowe Centrum Nauki

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00471

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5. On some aspects of changing the sign of the dipole moment functions of diatomic molecules

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