vibrav 0.1.2

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VIBRAtional AVeraging (vibrav)

A tool to perform vibrational averaging of molecular properties on molecules.

Installation

To use this code package you must download the development version and execute

pip intsall -r requirements.txt -e .

and to build the documantation

pip install -r requirements.publish.txt -r requirements.txt -e .

Building the documentation

The docs are built with the sphinx-apidoc module. It will generate .txt files with the contents of the docstrings in the python code. We use the sphinx_bootstrap_theme for our documentation. To install it run pip install sphinx_bootstrap_theme.

To build the documentation,

cd docs/
make html

To view the built documentation (assuming already in docs directory),

cd build/html
xdg-open index.html

Or, on the Windows Subsystem Linux,

cd build/html
cmd.exe /C start index.html

Requirements

• numpy
• pandas
• numba
• exatomic

Calculations available

Vibronic Coupling:

Zero-point vibrational corrections

Vibrational Raman Optical Activity

Research Publications:

1. Abella, L; Ludowieg, H D; Autschbach, J. Theoretical Study of the Raman Optical Activity Spectra of $\ce{[M(en)3]^{3+}}$ with M = Co, Rh. Chirality 2020, 32, 6, 741 $-$ 752. DOI: 10.1002/chir.23194
2. Ganguly, G; Ludowieg, H D; Autschbach, J. Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in $\ce{[UX6]^{n−}}$ (X = Cl, Br; n = 1, 2). J. Chem. Theory Comput. 2020, 16, 8, 5189 $-$ 5202. DOI: 10.1021/acs.jctc.0c00386
3. Atzori, M; Ludowieg, H D; et. al. Validation of microscopic magnetochiral dichroism theory. Science Advances 2021, 7, 17, eabg2859. DOI: 10.1126/sciadv.abg2859
4. Morgante, P; Ludowieg, H D; Autschbach, J. Comparative Study of Vibrational Raman Optical Activity with Different Time-Dependent Density Functional Approximations: The VROA36 Database. J. Phys. Chem. A 2022, 126, 9, 2909 $-$ 2927. DOI: 10.1021/acs.jpca.2c00951

To cite:

1. Ludowieg, H D. Vibrav: a tool for vibrational averaging. https://github.com/herbertludowieg/vibrav
2. Mort, B C; Autschbach, J. Magnitude of Zero-Point Vibrational Corrections to Optical Rotation in Rigid Organic Molecules:  A Time-Dependent Density Functional Study. J. Phys. Chem. A 2005, 109, 38, 8617 $-$ 8623. DOI: 10.1021/jp051685y

Vibronic Coupling

1. Heit, Y N; Gendron, F; Autschbach, J. Calculation of Dipole-Forbidden 5f Absorption Spectra of Uranium(V) Hexa-Halide Complexes. J. Phys. Chem. Lett. 2018, 9, 4, 887 $-$ 894. DOI: 10.1021/acs.jpclett.7b03441
2. Ganguly, G; Ludowieg, H D; Autschbach, J. Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in $\ce{[UX6]^{n−}}$ (X = Cl, Br; n = 1, 2). J. Chem. Theory Comput. 2020, 16, 8, 5189 $-$ 5202. DOI: 10.1021/acs.jctc.0c00386

Copyright

Copyright (c) 2023, Herbert D Ludowieg