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 ...

We present a benchmark theoretical investigation on the electronic structure and singlet-triplet(S-T) gap of 1- and 2-naphthyl cations using the CCSD(T) method. Our calculations reveal that the ground states of both the ...

A noniterative 𝑁7 triples correction for the equation-of-motion coupled-cluster method with single and double substitutions (CCSD) is presented. The correction is derived by second-order perturbation treatment of the ...

A noniterative N6 triples energy correction is presented for the equation-of-motion coupled-cluster method with single and double substitutions for ionized states (EOM-IP-CCSD). The correction, which is size intensive, is ...