`` 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, A. Yu. Sokolov, K. Patkowski, A. E. DePrince, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Phys. 152, 184108 (2020)
(doi: 10.1063/5.0006002)
``Efficient and Automated Computation of Accurate Molecular Geometries Using Focal-point Approximations to Large-basis Coupled-cluster Theory,'' C. E. Warden, D. G. A. Smith, L. A. Burns, U. Bozkaya, and C. D. Sherrill, J. Chem. Phys. 152, 124109 (2020)
(doi: 10.1063/5.0004863)
``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)
(doi: 10.1063/1.4994918)
``Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability,'' R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13, 3185-3197 (2017)
(doi: 10.1021/acs.jctc.7b00174)
``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)
(doi: 10.1063/1.4948318)
``Orbital-Optimized MP2.5 and Its Analytic Gradients: Approaching CCSD(T) Quality for Noncovalent Interactions,'' U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 141, 204105 (2014)
(doi: 10.1063/1.4902226)
``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)
(doi: 10.1063/1.4816628)
``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)
(doi: 10.1063/1.4803662)
``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, and C. D. Sherrill, J. Chem. Phys. 135, 104103 (2011)
(doi: 10.1063/1.3631129)
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