Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 15, Issue 10, Pages 5386-5397Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00702
Keywords
-
Funding
- Marie Sklodowska-Curie European Training Network [765739]
- Norwegian Research Council grant CCGPU [263110]
- Norwegian Research Council grant TheoLight [275506]
- NOTUR [nn2962k]
Ask authors/readers for more resources
We present a similarity constrained coupled cluster method able to describe conical intersections between two excited electronic states of the same symmetry. For a given pair of states, this singles and doubles method (SCCSD) is unique and orbital invariant. The computational cost scales as the sixth power with respect to the number of orbitals, and preliminary calculations indicate that the excitation energy difference relative to CCSD is within the error range of CCSD (approximately 0.10 eV). We also analyze the size-scaling properties of the orthogonality condition. For a projected orthogonality condition we show, and demonstrate numerically, that the method is rigorously size-intensive.
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