01580nas a2200193   4500008004100000022001400041245011200055210006900167260007900236300002300315490000700338520082300345100002001168700001801188700002201206700001801228700001601246856012401262       2014                        eng d  a1050-294700aRelativistic equation-of-motion coupled-cluster method for the ionization problem: application to molecules0 aRelativistic equationofmotion coupledcluster method for the ioni  aONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USAbAMER PHYSICAL SOCcDEC  aArticle No. 0625010 v903 a<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>1 aPathak, Himadri1 aSasmal, Sudip1 aNayak, Malaya, K.1 aVaval, Nayana1 aPal, Sourav  uhttps://library.ncl.res.in/content/relativistic-equation-motion-coupled-cluster-method-ionization-problem-application-0