On the benefits of localized modes in anharmonic vibrational calculations for small molecules

FALCON: A method for flexible adaptation of local coordinates of nuclei

(2016) Carolin König et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic calculations of anharmonic infrared and Raman vibrational spectra

(2016) Yann Cornaton et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Automatic determination of important mode–mode correlations in many-mode vibrational wave functions

(2015) Carolin König et al.   JOURNAL OF CHEMICAL PHYSICS

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

(2015) Magnus W. D. Hanson-Heine   JOURNAL OF CHEMICAL PHYSICS

Hybrid Optimized and Localized Vibrational Coordinates

(2015) Emil Lund Klinting et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity

(2015) Julien Bloino et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes

(2014) Paweł T. Panek et al.   CHEMPHYSCHEM

Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans-1,3-butadiene

(2014) Kiyoshi Yagi et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

(2014) Xiaolu Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized coordinates in vibrational coupled cluster calculations

(2014) Bo Thomsen et al.   JOURNAL OF CHEMICAL PHYSICS

On-the-fly ab intito calculations of anharmonic vibrational frequencies: Local-monomer theory and application to HCl clusters

(2013) John S. Mancini et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?

(2013) Florian Pfeiffer et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications

(2013) Tapta Kanchan Roy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optimized coordinates for anharmonic vibrational structure theories

(2012) Kiyoshi Yagi et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer

(2012) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

(2012) Thomas Weymuth et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Normal mode analysis of molecular motions in curvilinear coordinates on a non-Eckart body-frame: an application to protein torsion dynamics

(2012) Janne Pesonen et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations

(2012) Ove Christiansen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Study of the Raman Optical Activity Spectra of 310-Helical Polypeptides

(2011) Christoph R. Jacob   CHEMPHYSCHEM

Convergence of vibrational angular momentum terms within the Watson Hamiltonian

(2011) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

PyADF - A scripting framework for multiscale quantum chemistry

(2011) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters

(2010) Yimin Wang et al.   CHEMICAL PHYSICS LETTERS

Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Optical Activity Spectroscopy

(2010) Christoph R. Jacob et al.   CHEMISTRY-A EUROPEAN JOURNAL

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis

(2010) Yohann Scribano et al.   JOURNAL OF CHEMICAL PHYSICS

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

(2010) Malgorzata Biczysko et al.   Journal of Chemical Theory and Computation

Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations

(2010) Cristina Puzzarini et al.   Journal of Chemical Theory and Computation

Analysis of Vibrational Raman Optical Activity Signatures of the (TG)Nand (GG)NConformations of Isotactic Polypropylene Chains in Terms of Localized Modes

(2010) Vincent Liégeois et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure

(2010) Thomas Weymuth et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the coupling strength in potential energy surfaces for vibrational calculations

(2009) Peter Seidler et al.   CHEMICAL PHYSICS LETTERS

Localizing normal modes in large molecules

(2009) Christoph R. Jacob et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of Overtone O−H Stretching Bands and Intensities of the Water Trimer

(2009) Teemu Salmi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations

(2009) Christoph R. Jacob et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules

(2009) Philippe Carbonnière et al.   THEORETICAL CHEMISTRY ACCOUNTS

Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis

(2008) Yohann Scribano et al.   CHEMICAL PHYSICS LETTERS

On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides

(2008) Liat Pele et al.   JOURNAL OF CHEMICAL PHYSICS

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