Welcome to the VIBRational AVeraging (VIBRAV) documentation!

Examples:

• ADF parser API
  • Imports to get the resource files
  • Read the ASCII formatted ADF TAPE21 file
• Generating the displaced structures from a Gaussian frequencies calculation
  • Generating the displaced structures
• Molcas parser API
  • Imports to get the resource files
  • Read the output file
• Using derivative module
  • Setting \(x=7.8\)
  • Setting \(x=2.51\)
  • Setting \(x=0.51\)
• Running vibronic calculations from a Molcas RASSI set of calculations
  • Begin the vibronic coupling calculations
• VROA intensities of hydrogen peroxide
  • Run the VROA code
  • Plot the calculated intensities
• VROA intensities of methyloxirane
  • Run the VROA code
  • Plot the calculated intensities
• Tutorial for using the ZPVC module in VIBRAV
  • Import the ZPVC module and the resource function
  • Start load the ZPVC class and initialize the configuration file options
  • Contents of the resource configuration file
  • Run the ZPVC script

Code index:

vibrav

• vibrav package
  • Subpackages
    • vibrav.adf package
    • vibrav.core package
    • vibrav.molcas package
    • vibrav.numerical package
    • vibrav.util package
    • vibrav.vibronic package
    • vibrav.vroa package
    • vibrav.zpvc package
  • Submodules
    • vibrav.base module

Research Publications using code:

• 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 (19), 2909-2927. DOI: 10.1021/acs.jpca.2c00951

• Atzori, M; Ludowieg, H D; et. al. “Validation of microscopic magnetochiral dichroism theory” Sci. Adv. 2021, 7, eabg2859. DOI: 10.1126/sciadv.abg2859

• Ganguly, G; Ludowieg, H D; Autshbach, J. “Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX₆]^n- (X = Cl, Br; n = 1, 2)” J. Chem. Theory Comput. 2020, 16 (8), 5189-5202. DOI: 10.1021/acs.jctc.0c00386

• Abella, L; Ludowieg, H D; Autschbach, J. “Theoretical study of the Raman optical activity spectra of [M(en)₃]³⁺ with M = Co, Rh” Chirality 2020, 32 (6), 741-752. DOI: 10.1002/chir.23194

How to cite:

• Ludowieg, H D. “Vibrav: a tool for vibrational averaging” https://github.com/herbertludowieg/vibrav

• 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

Zero-point vibrational corrections:

• 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:

• 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

• 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 [UX₆]^n- (X = Cl, Br; n = 1, 2)” J. Chem. Theory Comput. 2020, 16, 8, 5189-5202. DOI: 10.1021/acs.jctc.0c00386

Vibrational Raman Optical Activity:

• Abella, L; Ludowieg, H D; Autschbach, J. “Theoretical study of the Raman optical activity spectra of [M(en)₃]³⁺ with M = Co, Rh” Chirality 2020, 32 (6), 741-752. DOI: 10.1002/chir.23194

• Krausbeck, F; Autschbach, J; Reiher, M. “Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen” J. Phys. Chem. A 2016, 120, 49, 9740-9748. DOI: 10.1021/acs.jpca.6b09975

• Jensen, L; Autschbach, J; Krykunov, M. “Resonance vibrational Raman optical activity: A time-dependent density functional theory approach” J. Chem. Phys. 2007, 127, 134101. DOI: 10.1063/1.2768533

Indices and tables

• Index

• Module Index

• Search Page