Quantum vibrational eigenstates from classical origins

Abstract
An efficient method for obtaining molecular vibrational eigenstates using a basis set made up of semiclassical eigenstates is presented. The semiclassical basis functions are constructed from a set of Gaussian functions distributed uniformly on the invariant N-torus defined by a single quasiperiodic classical trajectory. A uniform distribution of Gaussians is achieved by mapping a uniform grid of points in the Hamilton-Jacobi angle variables (which parametrize the surface of the N-torus) onto...

Title of program: PANDORA
Catalogue Id: ABDL_v1_0

Nature of problem
PANDORA is a generalized classical trajectory program which optionally performs semiclassical wave packet analysis enabling the construction of semiclassical eigenstates. Related semiclassical analyses are available which compute the classical actions using a Fourier series representation of the classical dynamics.

Versions of this program held in the CPC repository in Mendeley Data
abdl_v1_0; PANDORA; 10.1016/0010-4655(88)90064-1

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
本文提出了一种以半经典本征态为基组获取分子振动本征态的高效方法。该半经典基函数由一组均匀分布于单条准周期经典轨迹所定义的不变N环面上的高斯函数构建。通过将哈密顿-雅可比角变量（用于参数化该N环面的表面）中的均匀点网格映射至[原文未完成后续内容]，可实现高斯函数的均匀分布。

程序名称：PANDORA
目录编号：ABDL_v1_0

问题说明
PANDORA是一款广义经典轨迹程序，可选择性执行半经典波包分析以构建半经典本征态。其配套的半经典分析模块可通过经典动力学的傅里叶级数表示计算经典作用量。

Mendeley Data中CPC程序库收录的本程序版本
abdl_v1_0; PANDORA; 10.1016/0010-4655(88)90064-1

本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019）