A general formulation to compute anharmonic vibrational averages and transition properties
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …

DFT schemes based on conventional and less conventional exchange-correlation (XC)
functionals have been employed to determine the polarizability and second …

We present an implementation of the damped coupled-cluster linear response function
based on an asymmetric Lanczos chain algorithm for the hierarchy of coupled-cluster …

Using three typical-conjugated molecules 1, 3, 5-hexatriene, 1-formyl-6-hydroxyhexa-1, 3, 5-
triene, and 1, 1-diamino-6, 6-dinitrohexa-1, 3, 5-triene we investigate the level of ab initio …

Recently, much attention has been focused on the design and synthesis of molecules with
aromatic Möbius topology. One of the most promising applications is the manufacture of …

The electrides have a very special electronic structure with diffuse excess electrons not
localized on any specific atom. Such systems are known to have huge electronic nonlinear …

The electronic and vibrational contributions to the dipole moment, polarizabilities, and first
hyperpolarizabilities of HArF are reported. These have been computed by using a series of …

We designed a series of photochromic derivatives by employing density functional method
(CAM-B3LYP/6-31G*). These compounds are based on DAE (diarylethenes), both sides of …

The two-state valence-bond charge-transfer (VB-CT) model for π-conjugated push–pull
molecules is analyzed to yield several parameter-independent relations between vibrational …

An efficient new procedure for calculating Franck–Condon factors, based on the direct
solution of an appropriate set of simultaneous equations, is presented. Both Duschinsky …