A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density ...

In this article, we present analytical dipole moments and dipole polarizabilities of oxygen mono°uoride and nitrogen dioxide using the recently developed constrained vari- ational approach in Fock-space multi-reference ...

Fock‐space (FS) multi‐reference (MR) coupled‐cluster (CC) method has emerged as compact tool to account for electronic structure of open‐shell systems and molecules in low‐lying excited states. Development of linear response ...

In this paper, we have presented and analyzed the extended coupled cluster (ECC) energy functional, truncated up to nth perturbation order in which expansion is limit to operators of the single and double excitations. The ...

Extended coupled-cluster method has emerged as a compact method for study of energies and electric properties of molecules and extended systems. In this Letter, we present a linear response to the above method for study ...

Five substituted pyranopyrazole (PPZ) derivatives were chemically synthesized by conventional and microwave assisted synthesis (MWA) methodology. Their differential scanning calorimetry (DSC), thermogravimetric analysis ...

Five substituted pyranopyrazole (PPZ) derivatives were chemically synthesized by conventional and microwave assisted synthesis (MWA) methodology. Their differential scanning calorimetry (DSC), thermogravimetric analysis ...

This article presents an open-source object-oriented C++ library of classes and routines to perform tensor algebra. The primary purpose of the library is to enable post-Hartree–Fock electronic structure methods; however, ...

Multi-reference coupled cluster methods are established as accurate and efficient tools for describing electronic structure of quasi degenerate states. Recently we have developed multi-reference coupled cluster linear ...