CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

By Christof Hättig, Florian Weigend. 2000

1,271 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/2f987792504110f41ffa1f3c62672e8de5c1267a

How researchers see this paper

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In Atomic and Molecular Physics, and Optics

1. Fabrizio Santoro
2. Denis Jacquemin
3. Pierre‐François Loos

In Materials Chemistry

1. Fabrizio Santoro
2. Denis Jacquemin

Citations in the corpus

• Going beyond the vertical approximation with time‐dependent density functional theory (2016, result): “The first is the CC2 approach, the simplest version of the equation-of-motion coupledcluster expansion.(172) This theory explicitly includes contributions for double excitations and is consequently, on average, more accurate than TD-DFT.”
• QUESTDB: A database of highly accurate excitation energies for the electronic structure community (2020, background): “In their first study, Thiel and collaborators performed CC2 [66, 67], CCSD [25, 68–70], CC3 [27, 71], and CASPT2 [5, 72–74] calculations (with the TZVP basis) on MP2/6-31G(d) geometries in order to provide (based on additional high-quality literature data) TBEs for these transitions.”