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Regularized CASPT2: an Intruder-State-Free Approach
[Image: see text] In this work we present a new approach to fix the intruder-state problem (ISP) in CASPT2 based on σ(p) regularization. The resulting σ(p)-CASPT2 method is compared to previous techniques, namely, the real and imaginary level shifts, on a theoretical basis and by performing a series...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9367007/ https://www.ncbi.nlm.nih.gov/pubmed/35876618 http://dx.doi.org/10.1021/acs.jctc.2c00368 |