Numerical solving of the vibrational time-independent Schrödinger equation in one and two dimensions using the variational method

DOI10.1016/S0010-4655(01)00457-XzbMath0990.81026MaRDI QIDQ1348053

Jernej Stare, Janez Mavri

Publication date: 15 May 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

vibrational spectroscopy; ab initio or DFT calculated points; fitting program; rectangular basis set; shifted Gaussian basis set

Mathematics Subject Classification ID

81Q05: Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics

81-04: Software, source code, etc. for problems pertaining to quantum theory

Related Items

Solving the vibrational Schrödinger equation on an arbitrary multidimensional potential energy surface by the finite element method

Uses Software

• gnuplot
• GAUSSIAN

Cites Work

• Unnamed Item
• Solving the 1-, 2-, and 3-dimensional Schrödinger equation for multiminima potentials using the Numerov-Cooley method. An extrapolation formula for energy eigenvalues
• A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution
• Structure and thermal properties associated with some hydrogen bonds in crystals, II. Thermal expansion