Dr. Dipayan Datta

Dissertation (2010)

in the group of Prof. Debashis Mukherjee, Indian Association for the Cultivation of Science, Kolkata
project
Development of unitary group based spin-adapted coupled-cluster theory for open-shell states

Publications

  1. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory
    D. Datta, S. Kossmann and F. Neese
    J. Chem. Phys. 145, 114101 (2016)
  2. Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme
    D. Datta and J. Gauss
    J. Chem. Phys. 143, 011101 (2015)
  3. Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties
    D. Datta and J. Gauss
    J. Chem. Phys. 141, 104102 (2014)
  4. Multireference Equation of Motion Coupled Cluster: a Transform & Diagonalize approach to Electronic Structure
    M. Nooijen, O. Demel, D. Datta, L. Kong, K. R. Shamasundar, V. Lotrich, L. M. J. Huntington, and F. Neese
    J. Chem. Phys. 140, 081102 (2014)
  5. A non-antisymmetric tensor contraction engine for the automated implementation of spin-adapted coupled cluster approaches
    D. Datta and J. Gauss
    J. Chem. Theory Comput. 9, 2639 (2013)
  6. Additional global internal contraction in variations of multireference equation of motion coupled cluster theory
    O. Demel, D. Datta, and M. Nooijen
    J. Chem. Phys. 138, 134108 (2013)
  7. Multireference equation-of-motion coupled cluster theory
    D. Datta and M. Nooijen
    J. Chem. Phys. 137, 204107 (2012)
  8. Inactive excitations in Mukherjee's state-specific multireference coupled cluster theory treated with internal contraction: Development and applications
    S. Das, S. Pathak, D. Datta, and D. Mukherjee
    J. Chem. Phys. 136, 164104 (2012)
  9. A state-specific partially internally contracted multireference coupled cluster approach
    D. Datta, L. Kong, and M. Nooijen
    J. Chem. Phys. 134, 214116 (2011)
  10. The spin-free analogue of Mukherjee’s state-specific multireference coupled cluster theory
    D. Datta and D. Mukherjee
    J. Chem. Phys. 134, 054122 (2011)
  11. An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential Ansatz: Formal development and pilot applications
    D. Datta and D. Mukherjee
    J. Chem. Phys. 131, 044124 (2009)
  12. Comparative study of multireference perturbative theories for ground and excited states
    M. R. Hoffmann, D. Datta, S. Das, D. Mukherjee, A. Szabados, Z. Rolik, and P. R. Surján
    J. Chem. Phys. 131, 204104 (2009)
  13. Use of a convenient size-extensive normalization in multireference coupled cluster (MRCC) theory with incomplete model space: A novel valence universal MRCC formulation
    R. Maitra, D. Datta, D. Mukherjee
    Chem. Phys. 356, 54 (2009)
  14. A compact spin-free combinatoric open-shell coupled cluster theory applied to single-reference doublets
    D. Datta and D. Mukherjee
    Int. J. Quantum Chem. 108, 2211 (2008)
  15. Development and pilot molecular applications of the uncoupled state-specific MRCC (UC-SS-MRCC) theory
    S. Das, D. Datta, R. Maitra, and D. Mukherjee
    Chem. Phys. 349, 115 (2008)
  16. A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals
    D. Jana, D. Datta, and D. Mukherjee
    Chem. Phys. 329, 290 (2006)