Accelerating coupled cluster calculations with nonlinear dynamics and supervised machine learning
Agarawal, Valay; Roy, Samrendra; Chakraborty, Anish; Maitra, Rahul.
J. Chem. Phys. 2021, 154, 044110
An approximate coupled cluster theory via nonlinear dynamics and synergetics: The adiabatic decoupling conditions
Agarawal, Valay; Patra, Chayan; Maitra, Rahul
J. Chem. Phys. 2021, 155, 124115
Formulation of a Dressed Coupled Cluster Method with Implicit Triple Excitations and Benchmark Application to Hydrogen-Bonded Systems
Tribedi, Soumi; Chakraborty, Anish; Maitra, Rahul
J. Chem. Theory Comput. 2020, 16, 10, 6317–6328.
Stability Analysis of a double similarity transformed coupled cluster theory
Agarawal, Valay; Chakraborty, Anish; Maitra, Rahul.
J. Chem. Phys. 2020, 153, 084113.
Dynamically adjustable spin component scaled second order Møller-Plesset perturbation theory for strongly correlated molecular systems
Maitra, Rahul.
J. Chem. Phys. 2018, 149, 204107
On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions
Lao, Ka Un ; Jia, Junteng: Maitra, Rahul; DiStasio, Robert A. Jr.
J. Chem. Phys. 2018, 149, 204303
A coupled cluster theory with iterative inclusion of triple excitations and associated equation of motion formulation for excitation energy and ionization potential.
Maitra, Rahul; Akinaga, Yoshinobu; Nakajima, Takahito.
J. Chem. Phys., 2017, 147, 074103/1-074103/9
Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing.
Maitra, Rahul; Nakajima, Takahito.
J. Chem. Phys., 2017, 147, 204108/1-204108/8
Aspects of size extensivity in unitary group adapted multi-reference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices.
Maitra, Rahul; Sinha, Debalina; Sen, Sangita; Mukherjee, Debashis.
Theor. Chem. Acc., 2014, 133, 43123
Generalized antisymmetric ordered products, generalized normal ordered products, ordered and ordinary cumulants and their use in many electron correlation problem.
Sinha, Debalina; Maitra, Rahul; Mukherjee, Debashis.
Comput. Theor. Chem., 2013, 1003, 62-70
Development and applications of a unitary group adapted state specific multi-reference coupled cluster theory with internally contracted treatment of inactive double excitations.
Sinha, Debalina; Maitra, Rahul; Mukherjee, Debashis.
J. Chem. Phys., 2012, 137, 094104/1-094104/18
Recent advances in spin-free state-specific and state-universal multi-reference coupled cluster formalisms: A unitary group adapted approach.
Maitra, Rahul; Sinha, Debalina; Sen, Sangita; Shee, Avijit; Mukherjee, Debashis.
AIP Conf. Proc., 2012, 1456, 81-96
Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications.
Maitra, Rahul; Sinha, Debalina; Mukherjee, Debashis.
J. Chem. Phys., 2012, 137, 024105/1-024105/24
Use of a convenient size-extensive normalization in multi-reference coupled cluster (MRCC) theory with incomplete model space: A novel valence universal MRCC formulation.
Maitra, Rahul; Datta, Dipayan; Mukherjee, Debashis.
Chem. Phys., 2009, 356, 54-63
Development and pilot molecular applications of the uncoupled state-specific MRCC (UC-SS-MRCC) theory.
Das, Sanghamitra; Datta, Dipayan; Maitra, Rahul; Mukherjee, Debashis.
Chem. Phys., 2008, 349, 115-120