Grid is a free and open-source Python library for constructing numerical grids to integrate,
interpolate, and differentiate functions (eg, molecular properties), with a strong emphasis on …

In this paper we propose a new quadrature scheme for computing vibrational spectra and
apply it, using a Lanczos algorithm, to CH 3 CN. All 12 coordinates are treated explicitly. We …

In this paper we propose and test a method for computing numerically exact vibrational
energy levels of a molecule with six atoms. We use a pruned product basis, a non-product …

The size of the quadrature grid required to compute potential matrix elements impedes
solution of the vibrational Schrödinger equation if the potential does not have a simple form …

The numerical ill‐conditioning associated with approximating an electron density with a
convex sum of Gaussian or Slater‐type functions is overcome by using the (extended) …

In this paper, we present new basis pruning schemes and compatible quadrature grids for
solving the vibrational Schrödinger equation. The new basis is designed to include the …

We introduce an efficient algorithm for computing Carathéodory cubature measures, which
are defined as interpolatory cubature measures with positive weights, whose cardinality …

We propose a new method for obtaining potential energy surfaces in sum-of-products (SOP)
form. If the number of terms is small enough, a SOP potential surface significantly reduces …

Most approaches for solving the electronic Schrödinger equation do not fully exploit the
functional-analytic simplicity of the electronic wavefunction. Because of this, the cost of these …

Computing the potential energy of an N-atom molecule is an expensive optimization process
of 3 N–6 molecular coordinates, so following reaction pathways as a function of all 3 N–6 …