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This is a Python library to study non-linear optical properties (NLOPs) using Gaussian software. This library allows to create a wide range of input files using a template file and specific keywords, also there is a possibility to analyze the gaussian output files using a template file and corresponding keywords.
To use this package, the user needs to create an input file (or modify one taken from the list of examples), and submit it to this package. How to use this package , creation of input files, and all the implemented functions, possibilities and formulas is discussed in the wiki pages presented in the next paragraph.
Functionality: Creation of input files, calculation of derivatives using central difference approximation, calculation of derivatives using generalized Romberg method, calculation of derivatives using polynomial fitting of the data and statistical tests for the obtained results.
Author: Petru Milev
Email: petia.md36@gmail.com
All titles are clickable.
This section explains how to install Python or how to use it at the HPC center, and also explains how to run this code.
This package allows to generate input files to submit them to Gaussian. There is a possibility to generate a set of files which will vary the electric field in the specified direction. The direction can be chosen arbitrarily, and can be given in different coordinates. The range itself can be specified and varied in different ways. Also, there are a lot of possibility to manipulate the usage of old checkpoint files, creating files with a different set of keywords, also there is a possibility to iterate over different combination of keywords for the input files. For example, the user can specify the keywords for the file that he wants to use, and then, he can specify which of them he wants to change, and this code will generate all the possible combinations of the keywords, will create a separate folder, and will generate the files with new keywords there. And there are many other possibilities. The user is invited to read the corresponding wiki page, and to familiarize with all possibilities of the code.
This package allows to extract NLOP data from a list of all .fchk files in a folder. Also, it allows to read a .csv files, and to computer numerical derivatives from the extracted data or from .csv files. Different order and type of derivative calculation are implemented. The reader is invited to read the respective wiki page.
This page is describing how to calculate numerical hyperpolarizabilities from analytical alpha obtained by ORCA. It allows calculation of some quantities assosiated with hyperpolarizability, https://doi.org/10.1021/jp107165k. This package also allows for input files creation for that kind of calculations, and it allows extracting beta from Gaussian output files as well.