Molecular Property Derivatives

Computing chiroptical properties with first‐principles theoretical methods: Background and illustrative examples

“…20. For infrared intensities, this is readily achieved in the so‐called double harmonic (electrically and geometrically harmonic) approximation 81. However, for closed shell molecules, the contribution from the magnetic moment vanishes because $ {\bf m}_0^{\rm e} = \langle \Psi _0^{\rm e} |\hat {\bf m}^{\rm e} |\Psi _0^{\rm e} \rangle = 0 $ irrespective of geometry, and therefore there would still be no electronic magnetic moment contributions to the VCD intensity.…”

Opacity

“…(5.108)]. Amos (1987a) has reviewed the development of analytic gradient methods pertaining to, for example, calculation of infrared and Raman radiances and induced spectra and intermolecular effects.…”

“…According to Amos (1987b), most high-accuracy correlated calculations had been on very small molecules (for a review see Werner and Rosmus 1985;Amos 1987a); however, more results are appearing for polyatomics (previous references and Botschwina 1984;Jørgensen et al 1985Jørgensen et al , 1989Adler-Golden et al 1985).…”

“…The Carnegie-Mellon Quantum Chemistry Archive is a source of results of ab initio calculations done at Carnegie-Mellon University. Buenker and Peyerimhoff and coworkers have made large-scale multireference CI calculations of potential energy surfaces of small molecules, including many excited states [see review by Amos (1987a) for references]. Another group of calculations has used the CEPA (coupled electron-pair approximation) or SCEP (self-consistent electronpair) methods that have been extended to polyatomics by Botschwina [for references see Amos (1987a) and Werner and Rosmus (1985)].…”

“…See review byAmos (1987a) for references.26 References given in the review byAmos (1987a) andWerner and Rosmus (1985).…”