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Perspective: Computing (ro-)Vibrational Spectra of Molecules With More Than Four Atoms
In this perspective, I review methods for computing (ro-)vibrational energy levels and wavefunctions of molecules with more than four atoms. I identify three problems one confronts (1) reducing the size of the basis; (2) ...
Using Monomer Vibrational Wavefunctions as Contracted Basis Functions to Compute Rovibrational Levels of an H2O-Atom Complex in Full Dimensionality
In this paper, we present new ideas for computing rovibrational energy levels of molecules composed of two components and apply them to H2O–Cl−. When both components are themselves molecules, Euler angles that specify their ...
Reducing the Cost of Using Collocation to Compute Vibrational Energy Levels: Results for CH2NH
In this paper, we improve the collocation method for computing vibrational spectra that was presented in the work of Avila and Carrington, Jr. [J. Chem. Phys. 143, 214108 (2015)]. Known quadrature and collocation methods ...
An Intertwined Method for Making Low-Rank, Sum-Of-Product Basis Functions that makes it Possible to Compute Vibrational Spectra of Molecules with more than 10 Atoms
We propose a method for solving the vibrational Schrödinger equation with which one can compute spectra for molecules with more than ten atoms. It uses sum-of-product (SOP) basis functions stored in a canonical polyadic ...