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Semiempirical Methods for Molecular Systems in Strong Magnetic Fields (2023)
Journal Article
Cheng, C. Y., & Wibowo-Teale, A. M. (2023). Semiempirical Methods for Molecular Systems in Strong Magnetic Fields. Journal of Chemical Theory and Computation, 19(18), 6226-6241. https://doi.org/10.1021/acs.jctc.3c00671

A general scheme is presented to extend semiempirical methods to include the effects of arbitrary strength magnetic fields, while maintaining computational efficiency. The approach utilizes three main modifications; a London atomic orbital (LAO) basi... Read More about Semiempirical Methods for Molecular Systems in Strong Magnetic Fields.

Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method (2022)
Journal Article
Wibowo, M., Huynh, B. C., Cheng, C. Y., Irons, T. J. P., & Teale, A. M. (2022). Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method. Molecular Physics, Article e2152748. https://doi.org/10.1080/00268976.2022.2152748

The maximum overlap method (MOM) provides a simple but powerful approach for performing calculations on excited states by targeting solutions with non-Aufbau occupations from a reference set of molecular orbitals. In this work, the MOM is used to acc... Read More about Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method.