We present a general implementation of the resolution-of-the-identity(RI) and Cholesky decomposition(CD) representations of electron repulsion integrals within
The periodic boundary condition generalized energy-based fragmentation(PBCGEBF)[ 1] approach is extended for vibrational spectra calculations of molecular crsyt
Within the context of reactvity descriptors known form Conceptual Density Functional Theory,the linear response function,X(r,r),[1]the study of the "chemical"ap
In this contribution,we present the implementation and some applications of a gaugeindependent QM based computational protocol to simulate electronic circular d
The first direct cooling of SrF by Doppler and Sisyphus cooling technique has stimulated great experimental and theoretical interest in searching other molecule
Recently,more and more attention has been paid to basic zeolites mainly due to their highly catalytic activity,selectivity and mild reaction conditions,which ma