Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1040, Issue -, Pages 14-19Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2014.03.030
Keywords
RASSCF; Excited state; Active space; Conical intersection
Categories
Funding
- French ANR [ANR-10-BLAN-0501-GASPARIM]
- UK-EPSRC [EP/I032517/1]
- Engineering and Physical Sciences Research Council [EP/K039946/1, EP/I032517/1] Funding Source: researchfish
- EPSRC [EP/I032517/1, EP/K039946/1] Funding Source: UKRI
Ask authors/readers for more resources
A systematic approach is introduced for defining Restricted Active Space Self-Consistent-Field (RASSCF) orbitals for treating multiple electronic states in a balanced way, based on an SCF state-averaging procedure (Thom and Head-Gordon, 2008). We start from an SCF density matrix averaged over the electronic states of interest and choose a RAS partition based on the corresponding natural orbital occupation numbers. In order to test this procedure, we apply it to naphthalene cation, previously studied as a potential interstellar Polycyclic Aromatic Hydrocarbon (PAH) because of its photo stability following electronic excitation (Hall et al., 2006). The results obtained with this method in terms of energies and bond lengths for the first three electronic states and the corresponding minimum energy conical intersections between potential energy surfaces compare very well with CASSCF results and suggest further testing of the method for RASSCF calculations. (C) 2014 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available