项目作者: caricato-ku

项目描述 :
Program to extrapolate UV/Vis spectra from QM/QM excited state calculations
高级语言: Perl
项目地址: git://github.com/caricato-ku/Multi-State-Extrapolation.git
创建时间: 2019-10-30T16:29:03Z
项目社区:https://github.com/caricato-ku/Multi-State-Extrapolation

开源协议:GNU General Public License v3.0

下载


Multi-State-Extrapolation

This program is written by Sijin Ren (sren@ku.edu). It creates extrapolated UV/Vis spectra from QM/QM excited state calculations. It requires three sub-calculations as in the ONIOM method. The program first builds the spectrum for each sub-calculation as an envelop of Gaussian functions assigned to each transition. Then, the program recognizes all bands in each sub-calculation, and extrapolates the bands position, height, and half-width. The extrapolated spectrum is built by assigning and summing a Gaussian function to each extrapolated band.
Repository includes the program (msextra.plx), the user manual, and an example input/output files.