The DIRAC code for relativistic molecular calculations T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ... The Journal of chemical physics 152 (20), 2020 | 259 | 2020 |
Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb (–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically … A Shee, T Saue, L Visscher, A Severo Pereira Gomes The Journal of chemical physics 149 (17), 2018 | 74 | 2018 |
Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling A Shee, L Visscher, T Saue The Journal of Chemical Physics 145 (18), 2016 | 67 | 2016 |
Coupled cluster as an impurity solver for Green’s function embedding methods A Shee, D Zgid Journal of chemical theory and computation 15 (11), 6010-6024, 2019 | 49 | 2019 |
A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers A Shee, S Knecht, T Saue Physical Chemistry Chemical Physics 17 (16), 10978-10986, 2015 | 37 | 2015 |
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb (− Gaunt) Hamiltonian L Halbert, ML Vidal, A Shee, S Coriani, A Severo Pereira Gomes Journal of Chemical Theory and Computation 17 (6), 3583-3598, 2021 | 35 | 2021 |
Testing self-energy embedding theory in combination with GW TN Lan, A Shee, J Li, E Gull, D Zgid Physical Review B 96 (15), 155106, 2017 | 33 | 2017 |
A study of the ionisation and excitation energies of core electrons using a unitary group adapted state universal approach S Sen, A Shee, D Mukherjee Molecular Physics 111 (16-17), 2625-2639, 2013 | 29 | 2013 |
Formulation and implementation of a unitary group adapted state universal multi-reference coupled cluster (UGA-SUMRCC) theory: Excited and ionized state energies S Sen, A Shee, D Mukherjee The Journal of Chemical Physics 137 (7), 2012 | 26 | 2012 |
4-Component relativistic calculations of L 3 ionization and excitations for the isoelectronic species UO 2 2+, OUN+ and UN 2 C South, A Shee, D Mukherjee, AK Wilson, T Saue Physical Chemistry Chemical Physics 18 (31), 21010-21023, 2016 | 25 | 2016 |
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled Cluster Theory Y Bouchafra, A Shee, F Réal, V Vallet, ASP Gomes Physical review letters 121 (26), 266001, 2018 | 24 | 2018 |
Relativistic self-consistent : Exact two-component formalism with one-electron approximation for solids CN Yeh, A Shee, Q Sun, E Gull, D Zgid Physical Review B 106 (8), 085121, 2022 | 23 | 2022 |
DIRAC, a relativistic ab initio electronic structure program, release DIRAC19 ASP Gomes, T Saue, L Visscher, HJA Jensen, R Bast, IA Aucar, V Bakken, ... Zenodo. https://doi. org/10.5281/zenodo 3572669, 2019 | 19 | 2019 |
Testing the Green's function coupled cluster singles and doubles impurity solver on real materials within the framework of self-energy embedding theory CN Yeh, A Shee, S Iskakov, D Zgid Physical Review B 103 (15), 155158, 2021 | 14 | 2021 |
Nuclear size effects in vibrational spectra A Almoukhalalati, A Shee, T Saue Physical Chemistry Chemical Physics 18 (22), 15406-15417, 2016 | 13 | 2016 |
Exploring coupled cluster Green’s function as a method for treating system and environment in Green’s function embedding methods A Shee, CN Yeh, D Zgid Journal of Chemical Theory and Computation 18 (2), 664-676, 2022 | 11 | 2022 |
Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians … S Sen, A Shee, D Mukherjee The Journal of Chemical Physics 148 (5), 2018 | 11 | 2018 |
DIRAC, a relativistic ab initio electronic structure program, release DIRAC10 T Saue, L Visscher, HJA Jensen, R Bast, V Bakken, KG Dyall, S Dubillard, ... | 11 | 2011 |
DIRAC, a relativistic ab initio electronic structure program, Release DIRAC17, 2017 L Visscher, HJA Jensen, R Bast, T Saue, V Bakken, KG Dyall, S Dubillard, ... See http://www. diracprogram. org, 2017 | 9 | 2017 |
Exploration of Various Aspects of UGA-SUMRCC: Size Extensivity, Possible Use of Sufficiency Conditions, and an Extension for Direct Determination of Energy Differences A Shee, S Sen, D Mukherjee Journal of Chemical Theory and Computation 9 (6), 2573-2590, 2013 | 7 | 2013 |