01565nas a2200169   4500008004100000022001400041245019600055210006900251260007300320300001200393490000800405520079500413100002301208700001601231700002501247856012301272       2011                        eng d  a0009-261400aValidation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability0 aValidation and application of auxiliary density perturbation the  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcJUL  a185-1900 v5103 a<p>Recently, two non-iterative approaches have been proposed to calculate response properties within density functional theory (DFT). These approaches are auxiliary density perturbation theory (ADPT) and the non-iterative approach to the coupled-perturbed Kohn-Sham (NIA-CPKS) method. Though both methods are non-iterative, they use different techniques to obtain the perturbed Kohn-Sham matrix. In this Letter, for the first time, both of these two independent methods have been used for the calculation of dipole-quadrupole polarizabilities. To validate these methods, three tetrahedral molecules viz., P-4; CH4 and adamantane (C10H16) have been used as examples. The comparison with MP2 and CCSD proves the reliability of the methodology. (C) 2011 Elsevier B. V. All rights reserved.</p>1 aShedge, Sapana, V.1 aPal, Sourav1 aKoester, Andreas, M.  uhttp://library.ncl.res.in/content/validation-and-application-auxiliary-density-perturbation-theory-and-non-iterative-001222nas a2200169   4500008004100000022001400041245008100055210006900136260012500205300001100330490000800341520053600349100001900885700001600904700001800920856011400938       2012                        eng d  a0021-960600aVibrational multi-reference coupled cluster theory in bosonic representation0 aVibrational multireference coupled cluster theory in bosonic rep  aCIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScSEP  a1141080 v1373 a<p>The vibrational multi-reference coupled cluster method is developed to calculate the vibrational excitation energies of polyatomic molecules. The method is implemented on ozone and formaldehyde molecules and the results are compared with full vibrational configuration interaction (FVCI) method. A good agreement is found between the vibrational multi-reference coupled cluster method and converged FVCI method for lower lying vibrational states. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4753422]</p>1 aBanik, Subrata1 aPal, Sourav1 aPrasad, Durga  uhttp://library.ncl.res.in/content/vibrational-multi-reference-coupled-cluster-theory-bosonic-representation-0