Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry

Author:

Tecmer Paweł1ORCID,Boguslawski Katharina1ORCID

Affiliation:

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

Abstract

In this review, we discuss the recent progress in developing geminal-based theories for challenging problems in quantum chemistry.

Funder

Narodowe Centrum Badań i Rozwoju

Narodowe Centrum Nauki

Ministerstwo Edukacji i Nauki

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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1. Transformation to a geminal basis and stationary conditions for the exact wave function therein;Theoretical Chemistry Accounts;2024-06-18

2. Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation;Journal of Chemical Theory and Computation;2024-05-29

3. Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models;Journal of Chemical Theory and Computation;2024-05-16

4. Flexible Ansatz for N-Body Perturbation Theory;The Journal of Physical Chemistry A;2024-04-23

5. Coupled cluster-inspired geminal wavefunctions;The Journal of Chemical Physics;2024-04-10

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