Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches

Semi-quartic force fields retrieved from multi-mode expansions: Accuracy, scaling behavior, and approximations

(2015) Raghunathan Ramakrishnan et al.   JOURNAL OF CHEMICAL PHYSICS

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

Multi-reference vibration correlation methods

(2014) Florian Pfeiffer et al.   JOURNAL OF CHEMICAL PHYSICS

Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation

(2013) Dominik Oschetzki et al.   CROATICA CHEMICA ACTA

A second-order multi-reference perturbation method for molecular vibrations

(2013) Wataru Mizukami et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm

(2012) Bo Thomsen et al.   JOURNAL OF CHEMICAL PHYSICS

Parameterized Bases for Calculating Vibrational Spectra Directly from ab Initio Data Using Rectangular Collocation

(2012) Matthew Chan et al.   Journal of Chemical Theory and Computation

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

(2012) Julien Bloino et al.   Journal of Chemical Theory and Computation

Convergence of vibrational angular momentum terms within the Watson Hamiltonian

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

Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds

(2011) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational coupled cluster response theory: A general implementation

(2011) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic Frequencies of CX2Y2(X, Y = O, N, F, H, D) Isomers and Related Systems Obtained from Vibrational Multiconfiguration Self-Consistent Field Theory

(2011) Florian Pfeiffer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations

(2010) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Toward large scale vibrational configuration interaction calculations

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: Convergence studies

(2008) Subrata Banik et al.   JOURNAL OF CHEMICAL PHYSICS

Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent Hartree method

(2008) Loïc Joubert Doriol et al.   JOURNAL OF CHEMICAL PHYSICS

The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations

(2008) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6

(2008) Kiyoshi Yagi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS