01795nas a2200169   4500008004100000022001400041245015800055210006900213260008700282300002300369490000800392520103500400100002701435700001801462700001601480856012901496       2015                        eng d  a0021-960600aNew scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster method: Theory, implementation, and examples0 aNew scheme for perturbative triples correction to 01 sector of F  a1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScJAN  aArticle No. 0441130 v1423 a<p>We propose a new elegant strategy to implement third order triples correction in the light of many-body perturbation theory to the Fock space multi-reference coupled cluster method for the ionization problem. The computational scaling as well as the storage requirement is of key concerns in any many-body calculations. Our proposed approach scales as N-6 does not require the storage of triples amplitudes and gives superior agreement over all the previous attempts made. This approach is capable of calculating multiple roots in a single calculation in contrast to the inclusion of perturbative triples in the equation of motion variant of the coupled cluster theory, where each root needs to be computed in a state-specific way and requires both the left and right state vectors together. The performance of the newly implemented scheme is tested by applying to methylene, boron nitride (B2N) anion, nitrogen, water, carbon monoxide, acetylene, formaldehyde, and thymine monomer, a DNA base. (C) 2015 AIP Publishing LLC.</p>1 aDutta, Achintya, Kumar1 aVaval, Nayana1 aPal, Sourav  uhttps://library.ncl.res.in/content/new-scheme-perturbative-triples-correction-01-sector-fock-space-multi-reference-coupled-1