47 citations · 344 across the 19 of their papers we have counts for
5 papers · 1 filter
Relativistic equation-of-motion coupled-cluster method for the ionization problem: Application to molecules
Himadri Pathak, Sudip Sasmal, Malaya K. Nayak +2
We report the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ioniza…
Electron Attachment to DNA and RNA Nucleobases: An EOMCC Investigation
Chintya Kumar Dutta, Turbasu Sengupta, Nayana Vaval +1
We report a benchmark theoretical investigation of both adiabatic and vertical electron affinities of five DNA and RNA nucleobases: adenine, guanine, cytosine, thymine and uracil u…
A Relativistic Equation-of-motion Coupled-Cluster Investigation of the Trends of Single and Double Ionization Potentials in the He and Be Isoelectronic Systems
Himadri Pathak, B. K. Sahoo, Turbasu Sengupta +3
We employ four-component spinor relativistic equation-of-motion coupled-cluster (EOMCC) method within the single- and double- excitation approximation to calculate the single ioniz…
Relativistic equation-of-motion coupled-cluster method for the double ionization potentials of the closed-shell atoms
Himadri Pathak, Aryya Ghosh, B. K. Sahoo +3
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…
Relativistic Equation of Motion Coupled-Cluster Method: Application to the closed-shell atomic systems
Himadri Pathak, B. K. Sahoo, B. P. Das +2
We report our successful implementation of the full fledged relativistic equation of motion coupled cluster (EOMCC) method. This method is employed to compute the principal ionizat…