Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations
出版年份 2014 全文链接
标题
Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 18, Pages 184111
出版商
AIP Publishing
发表日期
2014-05-13
DOI
10.1063/1.4874849
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation
- (2013) Dominik Oschetzki et al. CROATICA CHEMICA ACTA
- Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris–Foulkes method
- (2013) Patrick Meier et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia
- (2013) Csaba Fábri et al. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
- Optimized coordinates for anharmonic vibrational structure theories
- (2012) Kiyoshi Yagi et al. JOURNAL OF CHEMICAL PHYSICS
- An approximate density-functional method using the Harris-Foulkes functional
- (2011) G. D. Bellchambers et al. JOURNAL OF CHEMICAL PHYSICS
- Anharmonic molecular force fields
- (2011) Attila G. Császár Wiley Interdisciplinary Reviews-Computational Molecular Science
- A diagnostic for determining the quality of single-reference electron correlation methods
- (2010) Timothy J. Lee et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Toward large scale vibrational configuration interaction calculations
- (2009) Michael Neff et al. JOURNAL OF CHEMICAL PHYSICS
- Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra
- (2009) Guntram Rauhut et al. JOURNAL OF CHEMICAL PHYSICS
- Erratum: “Toward large scale vibrational configuration interaction calculations” [J. Chem. Phys. 131, 124129 (2009)]
- (2009) Michael Neff et al. JOURNAL OF CHEMICAL PHYSICS
- A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids
- (2009) Eduard Matito et al. JOURNAL OF CHEMICAL PHYSICS
- New Formulation and Implementation of Vibrational Self-Consistent Field Theory
- (2009) Mikkel B. Hansen et al. Journal of Chemical Theory and Computation
- Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
- (2008) Kirk A. Peterson et al. JOURNAL OF CHEMICAL PHYSICS
- Explicitly correlated RMP2 for high-spin open-shell reference states
- (2008) Gerald Knizia et al. JOURNAL OF CHEMICAL PHYSICS
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started