Related papers: Relativistic Equation of Motion Coupled-Cluster Me…
We report the general implementation of the relativistic equation-of-motion coupled-cluster method to calculate double ionization spectra (DI-EOMCC) of atomic and molecular systems. As a first application, this method is employed to…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
The article considers the successful implementation of relativistic equation-of-motion coupled cluster method for the electron attachment problem (EA-EOMCC) at the level of single- and double- excitation approximation. The implemented…
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…
We present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of the molecular mean-field exact two-component (mmfX2C)…
We employ four-component spinor relativistic equation-of-motion coupled-cluster (EOMCC) method within the single- and double- excitation approximation to calculate the single ionization potentials (IPs) and double ionization potentials…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
We report the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ionization potential (EOM-CCSD) of molecules. We have applied this…
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA)…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with 4-hole--2-particle (4$h$-2$p$) excitations on top of the CC with singles, doubles, and triples calculation, abbreviated as…
We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC($P$;$Q$) formalism. The resulting methodologies are used to describe the electronic states of several…
We have implemented relativistic formulations of DIP-EOMCCSD and DIP-EOMCCSDT within the 1eX2C and DC-, DCG-, and DCB-X2C frameworks. Direct comparisons against full 4c-DIP-EOMCCSD calculations show excellent agreement with…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4$h$-2$p$) correlations and triply excited clusters, abbreviated as DIP-EOMCCSDT(4$h$-2$p$), and its…
We report an efficient implementation of the ionization potential (IP) variant of the equation-of-motion coupled cluster (IP-EOM-CC) method based on the exact two-component atomic mean field (X2CAMF) framework, utilizing Cholesky…
The double electron attachment (DEA) and double ionization potential (DIP) equation-of-motion coupled-cluster (EOMCC) methods including up to 4-particle-2-hole (4$p$-2$h$) and 4-hole-2-particle (4$h$-2$p$) excitations on top of…
We have employed equation-of-motion coupled-cluster (EOM-CC) method in the four-component relativistic theory framework to understand roles of electron correlation effects in the $\textit{ab initio}$ estimations of electric dipole…
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadratic response theory (QR-EOMCC) [X. Yuan et al., J. Chem.…
We present the formulation and implementation of triples correction scheme to the relativistic equation-of-motion coupled-cluster method for ionization potential. Both full and partial triples correction schemes are implemented using the…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…