Department of Chemistry
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Item Extended coupled-cluster approach for magnetizabilities of small molecules(Elsiever, 2004-04) Manohar, Prashant UdayExtended coupled-cluster method has emerged as a compact method for study of energies and electric properties of molecules and extended systems. In this Letter, we present a linear response to the above method for study of magnetizabilities of small test molecules. Specifically, we have presented results of diamagnetic and paramagnetic magnetizabilities of HF and CO in appropriate basis sets and studied the gauge dependence and basis set dependence of the properties evaluated through the above method. The results have been compared with SCF and NCC values, as well as experimental values.Item Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications(Elsiever, 2006-08) Manohar, Prashant UdayFock space (FS) multi-reference (MR) coupled-cluster (CC) has been established to be state-of-the-art method for energies of open-shell radicals, ionized, electron attached states and excited states. Due to the multi-root nature of the method, the linear response of MRCC, however, is non-trivial. Constrained variation approach (CVA) makes it plausible to calculate response of the MRCC method efficiently. However, the approach is used for only one root of the problem at a time. In the present article, we make first implementation of the approach and present test results of dipole moments of small radicals.Item Stationary multideterminantal coupled-cluster response(APS, 1994-03-01) Roy, Ram KinkarWe discuss a stationary version of the coupled-cluster response theory using multideterminantal model space. This brings in all the attendant advantages of a stationary theory for quasidegenerate cases.