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Geometry optimization of core electron excited molecules

✍ Scribed by Patrick Norman; Hans Ågren

Book ID
114142240
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
772 KB
Volume
401
Category
Article
ISSN
0166-1280

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Ground and excited state CASPT2 geometry
Ground and excited state CASPT2 geometry optimizations of small organic molecules
✍ Christopher S. Page; Massimo Olivucci 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 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