MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level
Subodh S. Khire, Nityananda Sahu, Shridhar R. Gadre
Topics & Concepts
FortranAb initioPython (programming language)SoftwareGaussianRaman spectroscopyComputationComputational scienceComputer scienceSpectral linePhysicsComputational chemistryStatistical physicsAlgorithmChemistryQuantum mechanicsProgramming languageOperating systemAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesMolecular spectroscopy and chirality