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：本文提出了一种利用半经典本征态构成的基集获取分子振动本征态的高效方法。该半经典基函数是由在由单个准周期经典轨迹定义的不变 N 扭环上均匀分布的一组高斯函数构造而成。通过将汉密尔顿-雅可比角变量（参数化 N 扭环表面）的均匀网格点映射到...，实现了高斯函数的均匀分布。

程序名称：PANDORA
目录编号：ABDL_v1_0

问题性质：PANDORA 是一个广义的经典轨迹程序，可选择执行半经典波包分析，以构建半经典本征态。此外，还提供了相关的半经典分析方法，这些方法通过经典动力学的傅里叶级数表示来计算经典作用。

Mendeley 数据库中 CPC 仓库中保存的此程序版本：abdl_v1_0; PANDORA; 10.1016/0010-4655(88)90064-1

本程序已从贝尔法斯特女王大学（1969-2019年）持有的 CPC 程序库中导入。