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Lattice constants from semilocal density functionals with zero-point phonon correction

✍ Scribed by Hao, Pan; Fang, Yuan; Sun, Jianwei; Csonka, Gábor I.; Philipsen, Pier H. T.; Perdew, John P.

Book ID
120336074
Publisher
The American Physical Society
Year
2012
Tongue
English
Weight
272 KB
Volume
85
Category
Article
ISSN
1098-0121

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Gas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density functional theory
✍ Thomas Bondo Pedersen; Jacob Kongsted; T. Daniel Crawford 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 206 KB

## Abstract Molecular vibrations can have a significant influence on gas phase specific optical rotations. Mainly due to the large number of nuclear degrees of freedom in most chiral molecules, theoretical predictions of vibrational corrections quickly become prohibitively expensive. Here, we inves