DVR3D: programs for fully pointwise calculation of vibrational spectra
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
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Abstract
DVR3D calculates rotationless (J=0) vibrational energy levels and wavefunctions for triatomic systems using scattering (Jacobi) coordinates, or optionally unsymmetrised Radau coordinates, for a given potential energy surface. The program uses a discrete variable representation (DVR) based on Gauss-Legendre and Gauss-Laguerre quadrature for all 3 internal coordinates and thus yields a fully pointwise representation of the wavefunctions. Successive diagonalisation and truncation is implemented ...
Title of program: DIPJ0DVR
Catalogue Id: ACNF_v1_0
Nature of problem
DIPJ0DVR calculates the vibrational band intensities between eigenstates calculated using the DVR method.
Versions of this program held in the CPC repository in Mendeley Data
acnf_v1_0; DIPJ0DVR; 10.1016/0010-4655(93)90050-M
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2020-01-02
