## Abstract A method for computing secondβorder multiconfigurational perturbation theory (CASPT2) energy gradients numerically has been implemented and applied to a range of elementary organic chromophores, including 1,3 butadiene, acrolein, and two protonated Schiff bases. Geometries of ground and
β¦ LIBER β¦
Ground- and Excited-State Geometry Optimization of Small Organic Molecules with Quantum Monte Carlo
β Scribed by Guareschi, Riccardo; Filippi, Claudia
- Book ID
- 121384768
- Publisher
- American Chemical Society
- Year
- 2013
- Tongue
- English
- Weight
- 584 KB
- Volume
- 9
- Category
- Article
- ISSN
- 1549-9618
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## The topic of this paper is bipolar organic compounds containing both charged electron donor and electron acceptor groups interconnected by various kinds of bridges (-D-X-A ). Such betaines are subject to photoinduced intramolecular electron transfer (PIET), large change in dipole moment in the