@article { ISI:000346385900016,
	title = {Relativistic equation-of-motion coupled-cluster method for the ionization problem: application to molecules},
	journal = {Physical Review A},
	volume = {90},
	number = {6},
	year = {2014},
	month = {DEC},
	pages = {Article No. 062501},
	publisher = {AMER PHYSICAL SOC},
	address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
	abstract = {<p>We report the implementation of the four-component spinor relativistic equation-of-motion (EOM) coupled-cluster method within the single- and double-excitation approximation to calculate the ionization potential of molecules. We have applied this method to calculate vertical ionization potentials of the molecules XH (X = F, Cl, Br, I) along with Cl-2 and Br-2 in their closed-shell configuration. We have also presented intermediate results using the second-order many-body perturbation-theory level in the EOM framework to understand the role of electron correlation. All the calculated values are compared with the available experimental results. Our results are found to be in good agreement with sophisticated experiments, and relative deviation of less than 1\% is achieved for all the considered systems.</p>},
	issn = {1050-2947},
	doi = {10.1103/PhysRevA.90.062501},
	author = {Pathak, Himadri and Sasmal, Sudip and Nayak, Malaya K. and Vaval, Nayana and Pal, Sourav}
}
