The accuracy and convergence of a series of commonly used split-valence electronic basis
sets are systematically investigated for the anharmonic molecular vibrational spectroscopic …

In this work, the accuracy and convergence of different electronic basis set families for the
computation of anharmonic molecular vibrational spectroscopic calculations are …

An assessment and importance of different‐order of electron correlation effects on
anharmonic vibrational potential energy surfaces (PESs) is reported. Systematic …

In this paper, we report the gas phase infrared (IR) spectra of naphthalene and naphthalene-
d 8 recorded in the mid-infrared region (3200–500 cm–1) using a heated multipass long …

The Raman spectrum of furfural is computed and analyzed using the Vibrational Coupled
Cluster Method (VCCM). Furfural has immense applications in organic synthesis …

In this work, we report anomalous descriptions of bending modes of the smallest carbon–
carbon double bonded molecule ethylene with the MP2 method. The harmonic frequencies …

The nature of the wavefunctions associated with the final states in the CH stretching region
of several medium sized molecules is analysed. The number of optically bright transitions is …

We present a method to calculate the Raman spectra of poly-atomic molecules using the
vibrational coupled-cluster method in bosonic representation. The effective operator-based …

A theory for calculating vibrational energy levels and infrared intensities is developed in the
equation of motion framework at the random phase approximation level. The vibrational …