What is the Key for Accurate Absorption and Emission Calculations, Energy or Geometry?-Reference-Cited by-同舟云学术

What is the Key for Accurate Absorption and Emission Calculations, Energy or Geometry?

Published:2018-01-24 Issue:3 Volume:14 Page:1534-1543
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Jacquemin Denis¹^ORCID

Affiliation:

1. Laboratoire CEISAM-UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssiniére, BP 92208, 44322 Nantes Cedex 3, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01224

Reference43 articles.

1. Jacquemin, D.; Adamo, C. In Density-Functional Methods for Excited States; Ferré, N., Filatov, M., Huix-Rotllant, M., Eds. Springer International Publishing: Cham, Switzerland, 2016; Vol. 368; pp 347–375.

2. Application of unitary group methods to configuration interaction calculations

3. A quadratically convergent multiconfiguration–self‐consistent field method with simultaneous optimization of orbitals and CI coefficients

4. AnalyticalMCSCF energy gradients: Treatment of symmetry andCASSCF applications to propadienone

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