Browsing by Author Freed, K. F

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Showing results 1 to 19 of 19
Issue DateTitleAuthor(s)
Aug-2006Ab initio description of the ground and excited states of cyanogen isomersChaudhuri, R. K; Krishnamachari, S. L. N. G; Freed, K. F
Aug-2011Application of an efficient multireference approach to free-base porphin and metalloporphyrins: Ground, excited, and positive ion statesChaudhuri, R. K; Freed, K. F; Chattopadhyay, S; Mahapatra, U. S
Feb-1998Application of the effective valence shell Hamiltonian method to accurate estimation of oscillator strengths and excitation energies of Mg-like ionsChaudhuri, R. K; Das, B. P; Freed, K. F
Aug-2001Characterization of the bent F-state of the CaOh radical by the H-vChaudhuri, R. K; Freed, K. F; Abrash, S. A; Potts, D. M
Apr-2005Comparison of low-order multireference many-body perturbation theoriesChaudhuri, R. K; Freed, K. F; Hose, G; Piecuch, P; Kowalski, K; Wloch, M; Chattopadhyay, S; Mukherjee, D; Rolik, Z; Szabados, A; Tóth, G; Surján, P. R
22-Sep-2003A critical analysis of the ground and excited electronic states of transition metal nitrides using the relativistic effective Hamiltonian methodChaudhuri, R. K; Freed, K. F
Jun-2000Determination of conformational energy differences of propynlidyne isomers using the effective valence shell Hamiltonian methodChaudhuri, R. K; Majumder, S; Freed, K. F
Jan-2005Electronic structure of the calcium monohydroxide radicalTaylor, C. M; Chaudhuri, R. K; Freed, K. F
Dec-1998Evaluation of analytic molecular orbital derivatives and gradients using the effective valence shell Hamiltonian methodChaudhuri, R. K; Stevens, J. E; Freed, K. F
Apr-2005Generation of potential energy curves for the X-1Sigma (+) g, B-1 Delta (+) (g), and B' (1) states of C-2 using the effective valence shell Hamiltonian methodChaudhuri, R. K; Freed, K. F
Apr-2011Geometry Optimization of Radicaloid Systems Using Improved Virtual Orbital-Complete Active Space Configuration Interaction (IVO-CASCI) Analytical Gradient MethodChattopadhyay, S; Chaudhuri, R. K; Freed, K. F
Mar-2007Geometry optimization using improved virtual orbitals: A complete active space numerical gradient approachChaudhuri, R. K; Freed, K. F
Jan-2010Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction methodChaudhuri, R. K; Chattopadhyay, S; Mahapatra, U. S; Freed, K. F
Apr-2008Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Møller–Plesset perturbation theoryChaudhuri, R. K; Freed, K. F; Chattopadhyay, S; Sinha Mahapatra, U
Oct-2005Quadratic Padé approximants and the intruder state problem of multireference perturbation methodsPerrine, T. M; Chaudhuri, R. K; Freed, K. F
Aug-2008Reappraisal of cis effect in 1,2-dihaloethenes: An improved virtual orbital multireference approachChaudhuri, R. K; Hammond, J. R; Freed, K. F; Chattopadhyay, S; Mahapatra, U. S
May-2005Relativistic effective valence shell Hamiltonian method: Excitation and ionization energies of heavy metal atomsChaudhuri, R. K; Freed, K. F
Apr-2012Theoretical aids in screening candidates for atomic clocks: Illustration for Yb IIChaudhuri, R. K; Freed, K. F; Chattopadhyay, S; Mahapatra, U. S
3-Oct-2013Theoretical Studies of the Ground and Excited State Structures of StilbeneChaudhuri, R. K; Freed, K. F; Chattopadhyay, S; Mahapatra, U. S