Bibliography¶
“Density-fitted open-shell symmetry-adapted perturbation theory and application to \(\pi\)-stacking in benzene dimer cation and ionized DNA base pair steps”, J. F. Gonthier and C. D. Sherrill, J. Chem. Phys. 145, 134106 (2016). https://doi.org/10.1063/1.4963385
“Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding”, R. M. Parrish, J. F. Gonthier, C. Corminboeuf, and C. D. Sherrill, J. Chem. Phys. 143, 051103 (2015). https://doi.org/10.1063/1.4927575
“Quantum-Mechanical Evaluation of \(\pi\)–\(\pi\) versus Substituent–\(\pi\) Interactions in \(\pi\) Stacking: Direct Evidence for the Wheeler–Houk Picture”, R. M. Parrish and C. D. Sherrill, J. Am. Chem. Soc. 136, 17386 (2014). https://doi.org/10.1021/ja5101245
“Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition”, R. M. Parrish, T. M. Parker, and C. D. Sherrill, J. Chem. Theory Comput. 10, 4417 (2014). https://doi.org/10.1021/ct500724p
“Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition”, R. M. Parrish and C. D. Sherrill, J. Chem. Phys. 141, 044115 (2014). https://doi.org/10.1063/1.4889855
“Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes”, B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. 94, 1887 (1994). https://doi.org/10.1021/cr00031a008
“Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies”, T. M. Parker, L. A. Burns, R. M. Parrish, A. G. Ryno, and C. D. Sherrill, J. Chem. Phys. 140, 094106 (2014). https://doi.org/10.1063/1.4867135
“Wavefunction methods for noncovalent interactions”, E. G. Hohenstein and C. D. Sherrill, WIREs Comput. Mol. Sci. 2, 304 (2012). https://doi.org/10.1002/wcms.84
“Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of \(\pi\)-\(\pi\) interactions in linear acenes”, E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. 132, 184111 (2010). https://doi.org/10.1063/1.3426316
“Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions”, E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, J. M. Turney, and H. F. Schaefer III, J. Chem. Phys. 135, 174107 (2011). https://doi.org/10.1063/1.3656681
“Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP”, E. G. Hohenstein, H. M. Jaeger, E. J. Carrell, G. S. Tschumper, and C. D. Sherrill, J. Chem. Theory Comput. 7, 2842 (2011). https://doi.org/10.1021/ct200374m
“Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations”, R. M. Parrish, E. G. Hohenstein, and C. D. Sherrill, J. Chem. Phys. 139, 174102 (2013). https://doi.org/10.1063/1.4826520
“Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory”, E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. 133, 014101 (2010). https://doi.org/10.1063/1.3451077
“Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals”, E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. 133, 104107 (2010). https://doi.org/10.1063/1.3479400
“Charge-transfer in Symmetry-Adapted Perturbation Theory”, A. J. Stone and A. J. Misquitta, Chem. Phys. Lett. 473, 201 (2009). https://doi.org/10.1016/j.cplett.2009.03.073
“Convergent Partially Augmented Basis Sets for Post-Hartree–Fock Calculations of Molecular Properties and Reaction Barrier Heights”, E. Papajak and D. G. Truhlar, J. Chem. Theory Comput. 7, 10 (2011). https://doi.org/10.1021/ct1005533
“PubChem: Integrated Platform of Small Molecules and Biological Activities”, E. E. Bolton, Y. Wang, P. A. Thiessen, and S. H. Bryant, Chapter 12 in Annual Reports in Computational Chemistry, Vol. 4 (Elsevier, Amsterdam, 2008), page 217. https://doi.org/10.1016/S1574-1400(08)00012-1 See https://pubchem.ncbi.nlm.nih.gov/.
“The Configuration Interaction Method: Advances in Highly Correlated Approaches”, C. D. Sherrill and H. F. Schaefer III, in Advances in Quantum Chemistry, Vol. 34, edited by P.-O. Löwdin (Academic Press, New York, 1999), page 143. https://doi.org/10.1016/S0065-3276(08)60532-8
“High-order coupled-cluster calculations through connected octuple excitations”, S. Hirata and R. J. Bartlett, Chem. Phys. Lett. 321, 216 (2000). https://doi.org/10.1016/s0009-2614(00)00387-0
“The initial implementation and applications of a general active space coupled cluster method”, J. Olsen, J. Chem. Phys. 113, 7140 (2000). https://doi.org/10.1063/1.1290005
“Using redundant internal coordinates to optimize equilibrium geometries and transition states”, C. Peng, P. Y. Ayala, H. B. Schlegel, and M. J. Frisch, J. Comput. Chem. 17, 49 (1996). https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<49::aid-jcc5>3.0.co;2-0
“The efficient optimization of molecular geometries using redundant internal coordinates”, V. Bakken and T. Helgaker, J. Chem. Phys. 117, 9160 (2002). https://doi.org/10.1063/1.1515483
“Estimating the hessian for gradient-type geometry optimizations”, H. Bernhard Schlegel, Theor. Chim. Acta 66, 333 (1984). https://doi.org/10.1007/bf00554788
“General methods for geometry and wave function optimization”, T. H. Fischer and J. Almlöf, J. Phys. Chem. 96, 9768 (1992). https://doi.org/10.1021/j100203a036
“Optimization of Equilibrium Geometries and Transition Structures”, H. B. Schlegel, in Ab Initio Methods in Quantum Chemistry, Part I, Adv. Chem. Phys. Vol. 67, edited by K. P. Lawley (Wiley, Chichester, 1987), page 249. https://doi.org/10.1002/9780470142936.ch4
“Updated Hessian matrix and the restricted step method for locating transition structures”, J. M. Bofill, J. Comput. Chem. 15, 1 (1994). https://doi.org/10.1002/jcc.540150102
“On the automatic restricted-step rational-function-optimization method”, E. Besalú and J. M. Bofill, Theor. Chem. Acc. 100, 265 (1998). https://doi.org/10.1007/s002140050387
“Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches”, P. Piecuch, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 110, 6103 (1999). https://doi.org/10.1063/1.478517
“Multi-root configuration interaction calculations”, N. C. Handy, Chem. Phys. Lett. 74, 280 (1980). https://doi.org/10.1016/0009-2614(80)85158-x
“Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces”, J. Olsen, B. O. Roos, P. Jørgensen, and H. J. Aa. Jensen, J. Chem. Phys. 89, 2185 (1988). https://doi.org/10.1063/1.455063
“Beyond the random-phase approximation: A new approximation scheme for the polarization propagator”, J. Schirmer, Phys. Rev. A 26, 2395 (1982). https://doi.org/10.1103/physreva.26.2395
“Algebraic-diagrammatic construction propagator approach to molecular response properties”, A. B. Trofimov, I. L. Krivdina, J. Weller, and J. Schirmer, Chem. Phys. 329, 1 (2006). https://doi.org/10.1016/j.chemphys.2006.07.015
“Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene”, C. Hättig and K. Hald, Phys. Chem. Chem. Phys. 4, 2111 (2002). https://doi.org/10.1039/b110847f
“A companion perturbation theory for state-specific multireference coupled cluster methods”, F. A. Evangelista, A. C. Simmonett, H. F. Schaefer III, D. Mukherjee, and W. D. Allen, Phys. Chem. Chem. Phys. 11, 4728 (2009). https://doi.org/10.1039/b822910d
“High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems”, F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 125, 154113 (2006). https://doi.org/10.1063/1.2357923
“Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems”, F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer III, and J. Gauss, J. Chem. Phys. 128, 124104 (2008). https://doi.org/10.1063/1.2834927
“Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian”, L. Cheng and J. Gauss, J. Chem. Phys. 135, 084114 (2011). https://doi.org/10.1063/1.3624397
“Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory”, P. Verma, W. D. Derricotte, and F. A. Evangelista, J. Chem. Theory Comput. 12, 144 (2016). https://doi.org/10.1021/acs.jctc.5b00817
“Coupled-cluster method for multideterminantal reference states”, B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981). https://doi.org/10.1103/physreva.24.1668
“A fifth-order perturbation comparison of electron correlation theories”, K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). https://doi.org/10.1016/s0009-2614(89)87395-6
“A full coupled-cluster singles and doubles model: The inclusion of disconnected triples”, G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). https://doi.org/10.1063/1.443164
“Selection of the reduced virtual space for correlated calculations. An application to the energy and dipole moment of H2O”, C. Sosa, J. Geertsen, G. W. Trucks, R. J. Bartlett, and J. A. Franz, Chem. Phys. Lett. 159, 148 (1989). https://doi.org/10.1016/0009-2614(89)87399-3
“A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach”, B. O. Roos, P. R. Taylor, and P. E. M. Sigbahn, Chem. Phys. 48, 157 (1980). https://doi.org/10.1016/0301-0104(80)80045-0
“Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions”, G. Chaban, M. W. Schmidt, and M. S. Gordon, Theor. Chem. Acc. 97, 88 (1997). https://doi.org/10.1007/s002140050241
“Convergence acceleration of iterative sequences. The case of SCF iteration”, P. Pulay, Chem. Phys. Lett. 73, 393 (1980). https://doi.org/10.1016/0009-2614(80)80396-4
“The restricted active space self-consistent-field method, implemented with a split graph unitary group approach”, P.-Å. Malmqvist, A. Rendell, and B. O. Roos, J. Phys. Chem. 94, 5477 (1990). https://doi.org/10.1021/j100377a011
“Perturbative triples corrections in state-specific multireference coupled cluster theory”, F. A. Evangelista, E. Prochnow, J. Gauss, and H. F. Schaefer III, J. Chem. Phys. 132, 074107 (2010). https://doi.org/10.1063/1.3305335
“A comparative study of single reference correlation methods of the coupled-pair type”, F. Wennmohs and F. Neese, Chem. Phys. 343, 217 (2008). https://doi.org/10.1016/j.chemphys.2007.07.001
“Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals”, A. E. DePrince III and C. D. Sherrill, J. Chem. Theory Comput. 9, 293 (2013). https://doi.org/10.1021/ct300780u
“Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian”, A. E. DePrince III and C. D. Sherrill, J. Chem. Theory Comput. 9, 2687 (2013). https://doi.org/10.1021/ct400250u
“Gaussian-2 theory for molecular energies of first- and second-row compounds”, L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991). https://doi.org/10.1063/1.460205
“Quadratic configuration interaction. A general technique for determining electron correlation energies”, J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987). https://doi.org/10.1063/1.453520
“Hartree–Fock orbital instability envelopes in highly correlated single-reference wave functions”, T. D. Crawford, J. F. Stanton, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 107, 10626 (1997). https://doi.org/10.1063/1.474178
“Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+”, C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 4171 (1998). https://doi.org/10.1063/1.477023
“Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models”, A. I. Krylov, C. D. Sherrill, and M. Head-Gordon, J. Chem. Phys. 113, 6509 (2000). https://doi.org/10.1063/1.1311292
“Violations of N-representability from spin-unrestricted orbitals in Møller–Plesset perturbation theory and related double-hybrid density functional theory”, W. Kurlancheek and M. Head-Gordon, Mol. Phys. 107, 1223 (2009). https://doi.org/10.1080/00268970902835637
“Gauge invariant coupled cluster response theory”, T. B. Pedersen, H. Koch, and C. Hättig, J. Chem. Phys. 110, 8318 (1999). https://doi.org/10.1063/1.478742
“Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory”, U. Bozkaya, J. M. Turney, Y. Yamaguchi, H. F. Schaefer III, and C. D. Sherrill, J. Chem. Phys. 135, 104103 (2011). https://doi.org/10.1063/1.3631129
“Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory”, U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 138, 184103 (2013). https://doi.org/10.1063/1.4803662
“Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems”, U. Bozkaya, J. Chem. Phys. 135, 224103 (2011). https://doi.org/10.1063/1.3665134
“Assessment of Orbital-Optimized Third-Order Møller–Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics”, E. Soydaş and U. Bozkaya, J. Chem. Theory Comput. 9, 1452 (2013). https://doi.org/10.1021/ct301078q
“Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: Improving upon CCSD(T) and CCSD(T)\(\Lambda\): Preliminary application”, U. Bozkaya and H. F. Schaefer III, J. Chem. Phys. 136, 204114 (2012). https://doi.org/10.1063/1.4720382
“Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions”, U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 139, 054104 (2013). https://doi.org/10.1063/1.4816628
“Analytic energy gradients for the orbital-optimized third-order Møller–Plesset perturbation theory”, U. Bozkaya, J. Chem. Phys. 139, 104116 (2013). https://doi.org/10.1063/1.4820877
“Accurate description of van der Waals complexes by density functional theory including empirical corrections”, S. Grimme, J. Comput. Chem. 25, 1463 (2004). https://doi.org/10.1002/jcc.20078
“Semiempirical GGA-type density functional constructed with a long-range dispersion correction”, S. Grimme, J. Comput. Chem. 27, 1787 (2006). https://doi.org/10.1002/jcc.20495
“A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu”, S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). https://doi.org/10.1063/1.3382344
“Effect of the damping function in dispersion corrected density functional theory”, S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. 32, 1456 (2011). https://doi.org/10.1002/jcc.21759
“Empirical correction to density functional theory for van der Waals interactions”, Q. Wu and W. Yang, J. Chem. Phys. 116, 515 (2002). https://doi.org/10.1063/1.1424928
“Inhomogeneous Electron Gas”, P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). https://doi.org/10.1103/physrev.136.b864
“Self-Consistent Equations Including Exchange and Correlation Effects”, W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). https://doi.org/10.1103/physrev.140.a1133
R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989). https://doi.org/10.1093/oso/9780195092769.001.0001
“On the Dirac Theory of Spin 1/2 Particles and Its Non-Relativistic Limit”, L. L. Foldy and S. A. Wouthuysen, Phys. Rev. 78, 29 (1950). https://doi.org/10.1103/physrev.78.29
“Basis set expansion of the Dirac operator without variational collapse”, W. Kutzelnigg, Int. J. Quantum Chem. 25, 107 (1984). https://doi.org/10.1002/qua.560250112
“Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory”, D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, J. Phys. Chem. Lett. 7, 2197 (2016). https://doi.org/10.1021/acs.jpclett.6b00780
A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Macmillan, New York, 1982; reprinted by Dover, Mineola, 1996), ISBN 0486691861.
“Consistent structures and interactions by density functional theory with small atomic orbital basis sets”, S. Grimme, J. G. Brandenburg, C. Bannwarth, and A. Hansen, J. Chem. Phys. 143, 054107 (2015). https://doi.org/10.1063/1.4927476
“Corrected small basis set Hartree-Fock method for large systems”, R. Sure and S. Grimme, J. Comput. Chem. 34, 1672 (2013). https://doi.org/10.1002/jcc.23317
“Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case”, M. Kállay and J. Gauss, J. Chem. Phys. 129, 144101 (2008). https://doi.org/10.1063/1.2988052
“The eight-valence-electron systems re-examined: convergence of the coupled-cluster series and performance of quasiperturbative methods for quadruple excitations”, J. M. L. Martin, Mol. Phys. 112, 785 (2014). https://doi.org/10.1080/00268976.2013.861526
“Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives”, R. Cammi, J. Chem. Phys. 131, 164104 (2009). https://doi.org/10.1063/1.3245400
“COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient”, A. Klamt and G. Schüürmann, J. Chem. Soc., Perkin Trans. 2, 799 (1993). https://doi.org/10.1039/p29930000799
“Quantum Mechanical Continuum Solvation Models”, J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. 105, 2999 (2005). https://doi.org/10.1021/cr9904009
“New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals”, E. Cancès and B. Mennucci, J. Math. Chem. 23, 309 (1998). https://doi.org/10.1023/a:1019133611148
“Domain decomposition for implicit solvation models”, E. Cancès, Y. Maday, and B. Stamm, J. Chem. Phys. 139, 054111 (2013). https://doi.org/10.1063/1.4816767
“A new discretization for the polarizable continuum model within the domain decomposition paradigm”, B. Stamm, E. Cancès, F. Lipparini, and Y. Maday, J. Chem. Phys. 144, 054101 (2016). https://doi.org/10.1063/1.4940136
“Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy”, F. Lipparini, G. Scalmani, L. Lagardère, B. Stamm, E. Cancès, Y. Maday, J.-P. Piquemal, M. J. Frisch, and B. Mennucci, J. Chem. Phys. 141, 184108 (2014). https://doi.org/10.1063/1.4901304
“Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model”, M. Nottoli, B. Stamm, G. Scalmani, and F. Lipparini, J. Chem. Theory Comput. 15, 6061 (2019). https://doi.org/10.1021/acs.jctc.9b00640
“Recent Progress in Numerical Methods for the Poisson-Boltzmann Equation in Biophysical Applications”, B. Z. Lu, Y. C. Zhou, M. J. Holst, and J. A. McCammon, Commun. Comput. Phys. 3, 973 (2008). https://doi.org/10.4208/cicp.2008.v3.p973
“Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method”, A. Jha, M. Nottoli, A. Mikhalev, C. Quan, and B. Stamm, J. Chem. Phys. 158, 104105 (2023). https://doi.org/10.1063/5.0141025
“van der Waals Volumes and Radii”, A. Bondi, J. Phys. Chem. 68, 441 (1964). https://doi.org/10.1021/j100785a001
“UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations”, A. K. Rappé, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992). https://doi.org/10.1021/ja00051a040
“Improving the accuracy of Møller-Plesset perturbation theory with neural networks”, R. T. McGibbon, A. G. Taube, A. G. Donchev, K. Siva, F. Hernández, C. Hargus, K.-H. Law, J. L. Klepeis, and D. E. Shaw, J. Chem. Phys. 147, 161725 (2017). https://doi.org/10.1063/1.4986081
“First-order symmetry-adapted perturbation theory for multiplet splittings”, K. Patkowski, P. S. Żuchowski, and D. G. A. Smith, J. Chem. Phys. 148, 164110 (2018). https://doi.org/10.1063/1.5021891
“New Dual Descriptor for Chemical Reactivity”, C. Morell, A. Grand, and A. Toro-Labbé, J. Phys. Chem. A 109, 205 (2005). https://doi.org/10.1021/jp046577a
“Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?”, J. I. Martínez-Araya, J. Math. Chem. 53, 451 (2015). https://doi.org/10.1007/s10910-014-0437-7
“Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions”, W. Hujo and S. Grimme, J. Chem. Theory Comput. 7, 3866 (2011). https://doi.org/10.1021/ct200644w
“Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections”, J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008). https://doi.org/10.1039/b810189b
“Dispersionless Density Functional Theory”, K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 103, 263201 (2009). https://doi.org/10.1103/physrevlett.103.263201
“Extension of the Hartree–Fock Plus Dispersion Method by First-Order Correlation Effects”, R. Podeszwa, K. Pernal, K. Patkowski, and K. Szalewicz, J. Phys. Chem. Lett. 1, 550 (2010). https://doi.org/10.1021/jz9002444
“Intermolecular exchange-induction energies without overlap expansion”, R. Schäffer and G. Jansen, Theor. Chem. Acc. 131, 1235 (2012). https://doi.org/10.1007/s00214-012-1235-6
“Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximation”, R. Schäffer and G. Jansen, Mol. Phys. 111, 2570 (2013). https://doi.org/10.1080/00268976.2013.827253
“An improved molecular partitioning scheme for numerical quadratures in density functional theory”, H. Laqua, J. Kussmann, and C. Ochsenfeld, J. Chem. Phys. 149, 204111 (2018). https://doi.org/10.1063/1.5049435
“Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient”, S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019). https://doi.org/10.1021/acs.jctc.8b01089
“Counterintuitive orbital mixing in semiempirical and ab initio molecular orbital calculations”, J. H. Ammeter, H.-B. Bürgi, J. C. Thibeault, and R. Hoffmann, J. Am. Chem. Soc. 100, 3686 (1978). https://doi.org/10.1021/ja00480a005
“Curing basis set overcompleteness with pivoted Cholesky decompositions”, S. Lehtola, J. Chem. Phys. 151, 241102 (2019). https://doi.org/10.1063/1.5139948
“Fully numerical Hartree-Fock and density functional calculations. I. Atoms”, S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019). https://doi.org/10.1002/qua.25945
“Fully numerical calculations on atoms with fractional occupations and range-separated exchange functionals”, S. Lehtola, Phys. Rev. A 101, 012516 (2020). https://doi.org/10.1103/PhysRevA.101.012516
“Accurate reproduction of strongly repulsive interatomic potentials”, S. Lehtola, Phys. Rev. A 101, 032504 (2020). https://doi.org/10.1103/PhysRevA.101.032504
“Polarized Gaussian basis sets from one-electron ions”, S. Lehtola, J. Chem. Phys. 152, 134108 (2020). https://doi.org/10.1063/1.5144964
“Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets”, S. Lehtola, L. Visscher, and E. Engel, J. Chem. Phys. 152, 144105 (2020). https://doi.org/10.1063/5.0004046
“Excited States in Solution through Polarizable Embedding”, J. M. Olsen, K. Aidas, and J. Kongsted, J. Chem. Theory Comput. 6, 3721 (2010). https://doi.org/10.1021/ct1003803
“The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states”, A. Dreuw and M. Wormit, WIREs Comput. Mol. Sci. 5, 82 (2015). https://doi.org/10.1002/wcms.1206
“adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods”, M. F. Herbst, M. Scheurer, T. Fransson, D. R. Rehn, and A. Dreuw, WIREs Comput. Mol. Sci. 10, e1462 (2020). https://doi.org/10.1002/wcms.1462
“A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems”, S. E. Houck and N. J. Mayhall, J. Chem. Theory Comput. 15, 2278 (2019). https://doi.org/10.1021/acs.jctc.8b01268
“Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent”, A. I. Krylov, Chem. Phys. Lett. 350, 522 (2001). https://doi.org/10.1016/s0009-2614(01)01316-1
“Equation of motion coupled cluster method for electron attachment”, M. Nooijen and R. J. Bartlett, J. Chem. Phys. 102, 3629 (1995). https://doi.org/10.1063/1.468592
“Geometry optimization made simple with translation and rotation coordinates”, L.-P. Wang and C. Song, J. Chem. Phys. 144, 214108 (2016). https://doi.org/10.1063/1.4952956
“An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules”, R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998). https://doi.org/10.1063/1.477483
“Ab initio calculation and display of the rotary strength tensor in the random phase approximation. Method and model studies”, T. Bondo Pedersen and A. E. Hansen, Chem. Phys. Lett. 246, 1 (1995). https://doi.org/10.1016/0009-2614(95)01036-9
“The consequences of improperly describing oscillator strengths beyond the electric dipole approximation”, P. J. Lestrange, F. Egidi, and X. Li, J. Chem. Phys. 143, 234103 (2015). https://doi.org/10.1063/1.4937410
“Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy”, A. Rizzo, S. Coriani, and K. Ruud, in Computational Strategies for Spectroscopy, edited by V. Barone (Wiley, Hoboken, 2011), page 77. https://doi.org/10.1002/9781118008720.ch2
“Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules”, A. Dreuw and M. Head-Gordon, Chem. Rev. 105, 4009 (2005). https://doi.org/10.1021/cr0505627
P. Norman, K. Ruud, and T. Saue, Principles and Practices of Molecular Properties: Theory, Modeling and Simulations (Wiley, Chichester, 2018). https://doi.org/10.1002/9781118794821
“Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development”, T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, and P. W. Ayers, J. Chem. Theory Comput. 12, 3894 (2016). https://doi.org/10.1021/acs.jctc.6b00456
“Intermolecular symmetry-adapted perturbation theory study of large organic complexes”, A. Heßelmann and T. Korona, J. Chem. Phys. 141, 094107 (2014). https://doi.org/10.1063/1.4893990
“Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn–Sham Description of Monomers”, R. Podeszwa, R. Bukowski, and K. Szalewicz, J. Chem. Theory Comput. 2, 400 (2006). https://doi.org/10.1021/ct050304h
“Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms”, Y. Xie, D. G. A. Smith, and C. D. Sherrill, J. Chem. Phys. 157, 024801 (2022). https://doi.org/10.1063/5.0090688
“Über den Grundterm der Zweielektronenprobleme von H-, He, Li+, Be++ usw.”, E. A. Hylleraas, Z. Phys. 65, 209 (1930). https://doi.org/10.1007/BF01397032
“Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory”, P. Pulay and S. Saebø, Theor. Chim. Acta 69, 357 (1986). https://doi.org/10.1007/BF00526697
“Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals”, P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015). https://doi.org/10.1063/1.4926879
“Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory”, D. G. Liakos, M. Sparta, M. K. Kesharwani, J. M. L. Martin, and F. Neese, J. Chem. Theory Comput. 11, 1525 (2015). https://doi.org/10.1021/ct501129s
“Robust and variational fitting”, B. I. Dunlap, Phys. Chem. Chem. Phys. 2, 2113 (2000). https://doi.org/10.1039/B000027M
“Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures”, S. Ten-no, J. Chem. Phys. 121, 117 (2004). https://doi.org/10.1063/1.1757439
“Improving on the resolution of the identity in linear R12 ab initio theories”, E. F. Valeev, Chem. Phys. Lett. 395, 190 (2004). https://doi.org/10.1016/j.cplett.2004.07.061
“New correlation factors for explicitly correlated electronic wave functions”, D. P. Tew and W. Klopper, J. Chem. Phys. 123, 074101 (2005). https://doi.org/10.1063/1.1999632
“Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange”, F. Neese, F. Wennmohs, A. Hansen, and U. Becker, Chem. Phys. 356, 98 (2009). https://doi.org/10.1016/j.chemphys.2008.10.036
“An overlap fitted chain of spheres exchange method”, R. Izsák and F. Neese, J. Chem. Phys. 135, 144105 (2011). https://doi.org/10.1063/1.3646921
“Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development”, D. G. A. Smith, L. A. Burns, D. A. Sirianni, D. R. Nascimento, A. Kumar, A. M. James, J. B. Schriber, T. Zhang, B. Zhang, A. S. Abbott, E. J. Berquist, M. H. Lechner, L. A. Cunha, A. G. Heide, J. M. Waldrop, T. Y. Takeshita, A. Alenaizan, D. Neuhauser, R. A. King, A. C. Simmonett, J. M. Turney, H. F. Schaefer III, F. A. Evangelista, A. E. DePrince III, T. D. Crawford, K. Patkowski, and C. D. Sherrill, J. Chem. Theory Comput. 14, 3504 (2018). https://doi.org/10.1021/acs.jctc.8b00286
“Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory”, J. B. Schriber, D. A. Sirianni, D. G. A. Smith, L. A. Burns, D. Sitkoff, D. L. Cheney, and C. D. Sherrill, J. Chem. Phys. 154, 234107 (2021). https://doi.org/10.1063/5.0049745
“Optimization of damping function parameters for -D3 and -D4 dispersion models for Hartree–Fock based symmetry-adapted perturbation theory”, A. M. Wallace and C. D. Sherrill, J. Chem. Phys. 161, 114115 (2024). https://doi.org/10.1063/5.0219185
“A generally applicable atomic-charge dependent London dispersion correction”, E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, and S. Grimme, J. Chem. Phys. 150, 154122 (2019). https://doi.org/10.1063/1.5090222
“Improvements on the direct SCF method”, M. Häser and R. Ahlrichs, J. Comput. Chem. 10, 104 (1989). https://doi.org/10.1002/jcc.540100111
“Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators”, T. H. Thompson and C. Ochsenfeld, J. Chem. Phys. 147, 144101 (2017). https://doi.org/10.1063/1.4994190
“Psi4 1.4: Open-source software for high-throughput quantum chemistry”, D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O’Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Phys. 152, 184108 (2020). https://doi.org/10.1063/5.0006002
“Nonapproximated third-order exchange induction energy in symmetry-adapted perturbation theory”, J. M. Waldrop and K. Patkowski, J. Chem. Phys. 154, 024103 (2021). https://doi.org/10.1063/5.0035050
“Linear and sublinear scaling formation of Hartree–Fock-type exchange matrices”, C. Ochsenfeld, C. A. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663 (1998). https://doi.org/10.1063/1.476741
“REMP: A hybrid perturbation theory providing improved electronic wavefunctions and properties”, S. Behnle and R. F. Fink, J. Chem. Phys. 150, 124107 (2019). https://doi.org/10.1063/1.5086168
“OO-REMP: Approaching Chemical Accuracy with Second-Order Perturbation Theory”, S. Behnle and R. F. Fink, J. Chem. Theory Comput. 17, 3259 (2021). https://doi.org/10.1021/acs.jctc.1c00280
“UREMP, RO-REMP, and OO-REMP: Hybrid perturbation theories for open-shell electronic structure calculations”, S. Behnle and R. F. Fink, J. Chem. Phys. 156, 124103 (2022). https://doi.org/10.1063/5.0081285
“Two new unitary-invariant and size-consistent perturbation theoretical approaches to the electron correlation energy”, R. F. Fink, Chem. Phys. Lett. 428, 461 (2006). https://doi.org/10.1016/j.cplett.2006.07.081
“Analytic Energy Gradients and Spin Multiplicities for Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting Approximation: An Efficient Implementation”, U. Bozkaya, J. Chem. Theory Comput. 10, 4389 (2014). https://doi.org/10.1021/ct500634s
“Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations”, U. Bozkaya, J. Chem. Theory Comput. 12, 1179 (2016). https://doi.org/10.1021/acs.jctc.5b01128
“Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation”, U. Bozkaya, Phys. Chem. Chem. Phys. 18, 11362 (2016). https://doi.org/10.1039/c6cp00164e
“A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications”, U. Bozkaya, J. Chem. Phys. 144, 144108 (2016). https://doi.org/10.1063/1.4945706
“Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation”, U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 144, 174103 (2016). https://doi.org/10.1063/1.4948318
“Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation”, U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 147, 044104 (2017). https://doi.org/10.1063/1.4994918
“Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation”, U. Bozkaya, J. Comput. Chem. 39, 351 (2018). https://doi.org/10.1002/jcc.25122
“Energy and analytic gradients for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation”, U. Bozkaya, A. Ünal, and Y. Alagöz, J. Chem. Phys. 153, 244115 (2020). https://doi.org/10.1063/5.0035811
“Overcoming Artificial Multipoles in Intramolecular Symmetry-Adapted Perturbation Theory”, D. Luu and K. Patkowski, J. Phys. Chem. A 127, 356 (2023). https://doi.org/10.1021/acs.jpca.2c06465
“A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency”, F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002). https://doi.org/10.1039/B204199P
“B97-3c: A revised low-cost variant of the B97-D density functional method”, J. G. Brandenburg, C. Bannwarth, A. Hansen, and S. Grimme, J. Chem. Phys. 148, 064104 (2018). https://doi.org/10.1063/1.5012601
“\(\omega\)B97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-\(\zeta\) basis set”, M. Müller, A. Hansen, and S. Grimme, J. Chem. Phys. 158, 014103 (2023). https://doi.org/10.1063/5.0133026
“r2SCAN-3c: A “Swiss army knife” composite electronic-structure method”, S. Grimme, A. Hansen, S. Ehlert, and J.-M. Mewes, J. Chem. Phys. 154, 064103 (2021). https://doi.org/10.1063/5.0040021
“Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory”, D. B. Williams-Young, A. Asadchev, D. T. Popovici, D. Clark, J. Waldrop, T. L. Windus, E. F. Valeev, and W. A. de Jong, J. Chem. Phys. 158, 234104 (2023). https://doi.org/10.1063/5.0151070
“Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units”, H. Laqua, T. H. Thompson, J. Kussmann, and C. Ochsenfeld, J. Chem. Theory Comput. 16, 1456 (2020). https://doi.org/10.1021/acs.jctc.9b00860
“Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory”, C. Riplinger, P. Pinski, U. Becker, E. F. Valeev, and F. Neese, J. Chem. Phys. 144, 024109 (2016). https://doi.org/10.1063/1.4939030
“An efficient and near linear scaling pair natural orbital based local coupled cluster method”, C. Riplinger and F. Neese, J. Chem. Phys. 138, 034106 (2013). https://doi.org/10.1063/1.4773581
“Natural triple excitations in local coupled cluster calculations with pair natural orbitals”, C. Riplinger, B. Sandhoefer, A. Hansen, and F. Neese, J. Chem. Phys. 139, 134101 (2013). https://doi.org/10.1063/1.4821834
“Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]”, Y. Guo, C. Riplinger, U. Becker, D. G. Liakos, Y. Minenkov, L. Cavallo, and F. Neese, J. Chem. Phys. 148, 011101 (2018). https://doi.org/10.1063/1.5011798
“Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian”, A. Jiang, Z. L. Glick, D. Poole, J. M. Turney, C. D. Sherrill, and H. F. Schaefer III, J. Chem. Phys. 161, 082502 (2024). https://doi.org/10.1063/5.0219963
“Fast simulation of soft x-ray near-edge spectra using a relativistic state-interaction approach: Application to closed-shell transition metal complexes”, S. Pak, M. A. Dada, N. Govind, and D. R. Nascimento, J. Chem. Phys. 163, 094110 (2025). https://doi.org/10.1063/5.0276628
“Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations”, C. van Wüllen, J. Chem. Phys. 109, 392 (1998). https://doi.org/10.1063/1.476576
“NWChem: Past, present, and future”, E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning, M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison, J. Chem. Phys. 152, 184102 (2020). https://doi.org/10.1063/5.0004997
“Principles for a Direct SCF Approach to LCAO-MO Ab-initio Calculations”, J. Almlöf, K. Faegri, Jr., and K. Korsell, J. Comput. Chem. 3, 385 (1982). https://doi.org/10.1002/jcc.540030314
“Starting SCF calculations by superposition of atomic densities”, J. H. Van Lenthe, R. Zwaans, H. J. J. Van Dam, and M. F. Guest, J. Comput. Chem. 27, 926 (2006). https://doi.org/10.1002/jcc.20393
