ArticleChemical science2017
The IPEA dilemma in CASPT2.
Article in Chemical science, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 55 papers.
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Who cites it
55 citing papers in PubMed.
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- The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter.Nature communications · 2023Article
- Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics ofThe journal of physical chemistry. A · 2023Article
- Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties.Journal of the American Chemical Society · 2023Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Multi-configurational second order perturbation theory (CASPT2) has become a very popular method for describing excited-state properties since its development in 1990. To account for systematic errors found in the calculation of dissociation energies, an empirical correction applied to the zeroth-order Hamiltonian, called the IPEA shift, was introduced in 2004. The errors were attributed to an unbalanced description of open-shell
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Registered trials
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