The theory and first implementation of a vibrational coupled cluster VCC method for
calculations of the vibrational structure of molecules is presented. Different methods for …

We introduce ForceBalance, a method and free software package for systematic force field
optimization with the ability to parametrize a wide variety of functional forms using flexible …

This perspective addresses selected recent developments in the theoretical calculation of
vibrational spectra, energies, wave functions and properties. The theoretical foundation and …

A hybrid quartic force field approach produces the same accuracies as non‐hybrid methods
but for less than one quarter of the computational time. This method utilizes explicitly …

Finite basis vibrational configuration interaction theory (VCI) is a highly accurate method for
the variational calculation of state energies and related properties, but suffers from fast …

. For a given molecule, these coordinates are defined as the unitary transform of the normal
coordinates that minimizes the energy of the vibrational self-consistent-field (VSCF) method …

The transformation of multi-dimensional potential energy surfaces (PESs) from a grid-based
multimode representation to an analytical one is a standard procedure in quantum chemical …

The concept of a potential energy surface (PES) is one of the most important concepts in
modern chemistry. A PES represents the relationship between the chemical system's energy …

We present a new iterative scheme for potential energy surface (PES) construction, which
relies on both physical information and information obtained through statistical analysis. The …

A method is presented, which allows for the rigorous use of symmetry within the construction
of multidimensional potential energy surfaces (PESs). This approach is based on a crude …