This review describes the vibrational self-consistent field (VSCF) method and its other
variants for computing anharmonic vibrational spectroscopy of biological molecules. The …

The accuracy and convergence of a series of commonly used split-valence electronic basis
sets are systematically investigated for the anharmonic molecular vibrational spectroscopic …

In this work, the accuracy and convergence of different electronic basis set families for the
computation of anharmonic molecular vibrational spectroscopic calculations are …

The performance of vibrational structure calculations beyond harmonic approximation in the
framework of the vibrational self-consistent field method with second-order perturbation …

We propose an approximation to the vibrational coupled-cluster method (VCCM) to describe
the CH-stretching region of the vibrational spectrum of large molecules. The vibrational …

First-principles quantum calculations for anharmonic vibrational spectroscopy of three
protected dipeptides are carried out and compared with experimental data. Using hybrid …

The intrinsic structure of an opioid peptide [Ala2, Leu5]-leucine enkephalin (ALE) has been
investigated using first-principles based vibrational self-consistent field (VSCF) theory and …

Anharmonic vibrational spectroscopy calculations using MP2 and B3LYP computed
potential surfaces are carried out for a series of molecules, and frequencies and intensities …

The accuracy and performance of the effective harmonic oscillator approximation for the
description of anharmonic vibrational structure calculations are tested for large molecular …

In this study, an efficient route to compute the multidimensional potential energy surfaces
(PESs) for the description of quantum anharmonic molecular vibrations is presented. For …