PREDICTION OF FUNDAMENTAL VIBRATIONAL FREQUENCIES AND INFRARED INTENSITIES: A BENCHMARK STUDY
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Abstract
In this work we investigate the performance of second-order vibrational perturbation theory (VPT2) using force fields computed at the fc-CCSD(T) level in conjunction with different double-, triple-, and quadruple-
Description
Author Institution: Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas; at Austin, Austin, TX 78712