Ab initio molecular orbital calculations of the infrared spectra of hydrogen bonded complexes of water, ammonia and hydroxylamine. I. Effect of choice of basis set on the predicted geometries and spectra of the monomers

Basis set effects and the choice of refe

Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra

✍ D. Michalska; L. J. Schaad; P. C̆arsky; B. Andes Hess Jr.; C. S. Ewig 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 876 KB

Tatewaki and Huzinaga's [J. Comput. Chem. 1, 205 (198011 basis sets, constructed to minimize superposition error, were used to calculate infrared (IR) frequencies and intensities. They were found inferior to Pople bases such as 3-21G and 6-31G\*. The question of whether a theoretical vibrational spe