A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds
Author:
Affiliation:
1. Department of Chemistry
2. Indian Institute of Engineering Science and Technology
3. Howrah 711103
4. India
5. Kandi Raj College
6. Kandi
7. Indian Institute of Astrophysics
8. Bangalore 560034
Abstract
With a proper choice of active spaces, the single root perturbation theory employing improved virtual orbitals can flawlessly describe the ground, excited, ionized, and dissociated states having varying degrees of degeneracy at the expense of low computational cost.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP03564K
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3. Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
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