GPView: a program for wave function analysis and visualization

TL;DR

GPView is a user-friendly software tool for analyzing and visualizing molecular wave functions, orbitals, and electron densities, supporting various excited state analyses and molecular dynamics animations.

Contribution

Introduction of GPView, a comprehensive program for wave function analysis and visualization with a GUI, supporting multiple types of orbital and density calculations.

Findings

Supports calculation of natural and transition orbitals

Enables visualization of molecular and electronic structures

Allows animation of molecular dynamics trajectories

Abstract

In this manuscript, we will introduce a recently developed program GPView, which can be used for wave function analysis and visualization. The wave function analysis module can calculate and generate 3D cubes for various types of molecular orbitals and electron density of electronic excited states, such as natural orbitals, natural transition orbitals, natural difference orbitals, hole-particle density, detachment-attachment density and transition density. The visualization module of GPView can display molecular and electronic (iso-surfaces) structures. It is also able to animate single trajectories of molecular dynamics and non-adiabatic excited state molecular dynamics using the data stored in existing files. There are also other utilities to extract and process the output of quantum chemistry calculations. The GPView provides full graphic user interface (GUI), so it very easy to use. It is available from website \href{http://life-tp.com/gpview}{http://life-tp.com/gpview}.