Benchmarks for Electronically Excited States with CASSCF Methods
نویسندگان
چکیده
منابع مشابه
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3.
A benchmark set of 28 medium-sized organic molecules is assembled that covers the most important classes of chromophores including polyenes and other unsaturated aliphatic compounds, aromatic hydrocarbons, heterocycles, carbonyl compounds, and nucleobases. Vertical excitation energies and one-electron properties are computed for the valence excited states of these molecules using both multiconf...
متن کاملSemiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States.
The semiempirical orthogonalization-corrected OMx methods have recently been shown to perform well in extensive ground-state benchmarks. They can also be applied to the computation of electronically excited states when combined with a suitable multireference configuration interaction (MRCI) treatment. We report on a comprehensive evaluation of the performance of the OMx/MRCI methods for electro...
متن کاملElectronically Excited States of Interstellar Anions
In the search for carriers of the diffuse interstellar bands (DIBs), a nearly ubiquitous, as-of-yet unattributed interstellar absorption spectrum, new theories are being proffered to explain this astronomical phenomenon. One of these is that rarely occurring excited states of anions may be responsible for some of these features. Using state-of-the-art quantum chemical techniques we examine near...
متن کاملOn the electronically excited states of uracil.
Vertical excitation energies in uracil in the gas phase and in water solution are investigated by the equation-of-motion coupled-cluster and multireference configuration interaction methods. Basis set effects are found to be important for converged results. The analysis of electronic wave functions reveals that the lowest singlet states are predominantly of a singly excited character and are th...
متن کاملTheoretical studies on the electronically excited states of helium clusters
The vertical excited states of small helium clusters were calculated using configuration interaction singles (CIS) and the character of the states was determined from studying the attachment and detachment densities [2]. It was found that in the n=2 manifold of excited states the cluster excitations could be interpreted in terms of superpositions of atomic like states and good agreement with ex...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2019
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b00325