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Ground- and excited-state geometries of benzophenone

✍ Scribed by Hoffmann, Roald; Swenson, Jerrald R.


Book ID
120990495
Publisher
American Chemical Society
Year
1970
Tongue
English
Weight
658 KB
Volume
74
Category
Article
ISSN
0022-3654

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Ground and excited state CASPT2 geometry
✍ Christopher S. Page; Massimo Olivucci πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 135 KB

## Abstract A method for computing second‐order 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