Numerical solving of the vibrational time-independent Schrödinger equation in one and two dimensions using the variational method
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Publication:1348053
DOI10.1016/S0010-4655(01)00457-XzbMath0990.81026MaRDI QIDQ1348053
Publication date: 15 May 2002
Published in: Computer Physics Communications (Search for Journal in Brave)
vibrational spectroscopy; ab initio or DFT calculated points; fitting program; rectangular basis set; shifted Gaussian basis set
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
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Uses Software
Cites Work
- 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
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