The performance of Dunning, Jensen, and Karlsruhe basis sets on computing relative energies and geometries

References

• Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen. J. Chem. Phys. 1989, 90(2), 1007–1023. DOI: 10.1063/1.456153.
   Web of Science ®Google Scholar
• Kendall, R. A.; Dunning, T. H.; Harrison, R. J. Electron Affinities of the First-row Atoms Revisited. Systematic Basis Sets and Wave Functions. J. Chem. Phys. 1992, 96(9), 6796–6806. DOI: 10.1063/1.462569.
   Web of Science ®Google Scholar
• Woon, D. E.; Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. III. The Atoms Aluminum through Argon. J. Chem. Phys. 1993, 98(2), 1358–1371. DOI: 10.1063/1.464303.
   Web of Science ®Google Scholar
• Wilson, A. K.; van Mourik, T.; Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. VI. Sextuple Zeta Correlation Consistent Basis Sets for Boron through Neon. J. Mol. Struc. Theochem. 1996, 388, 339–349. DOI: 10.1016/S0166-1280(96)04689-1.
   Web of Science ®Google Scholar
• Jensen, F. Polarization Consistent Basis Sets: Principles. J. Chem. Phys. 2001, 115(20), 9113–9125. DOI: 10.1063/1.1413524.
   Web of Science ®Google Scholar
• Jensen, F. Erratum: “Polarization Consistent Basis Sets: Principles” [J. Chem. Phys. 115, 9113 (2001)]. J. Chem. Phys. 2002, 116(8), 3502. DOI: 10.1063/1.1445402.
   Web of Science ®Google Scholar
• Jensen, F. Polarization Consistent Basis Sets. III. The Importance of Diffuse Functions. J. Chem. Phys. 2002, 117(20), 9234–9240. DOI: 10.1063/1.1515484.
   Web of Science ®Google Scholar
• Jensen, F. Polarization Consistent Basis Sets. IV. The Basis Set Convergence of Equilibrium Geometries, Harmonic Vibrational Frequencies, and Intensities. J. Chem. Phys. 2003, 118(6), 2459–2463. DOI: 10.1063/1.1535905.
   Web of Science ®Google Scholar
• Jensen, F. Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets. J. Chem. Theory Comput. 2014, 10(3), 1074–1085. DOI: 10.1021/ct401026a.
   PubMed Web of Science ®Google Scholar
• Jensen, F. Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding. J. Chem. Theory Comput. 2015, 11(1), 132–138. DOI: 10.1021/ct5009526.
   PubMed Web of Science ®Google Scholar
• Hellweg, A.; Rappoport, D. Development of New Auxiliary Basis Functions of the Karlsruhe Segmented Contracted Basis Sets Including Diffuse Basis Functions (Def2-svpd, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC Calculations. Phys. Chem. Chem. Phys. 2015, 17, 1010–1017. DOI: 10.1039/C4CP04286G.
   PubMed Web of Science ®Google Scholar
• Rappoport, D.; Furche, F. Property-optimized Gaussian Basis Sets for Molecular Response Calculations. J. Chem. Phys. 2010, 133(13), 134105. DOI: 10.1063/1.3484283.
   PubMed Web of Science ®Google Scholar
• Schäfer, A.; Horn, H.; Ahlrichs, R. Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr. J. Chem. Phys. 1992, 97(4), 2571–2577. DOI: 10.1063/1.463096.
   Web of Science ®Google Scholar
• Schäfer, A.; Huber, C.; Ahlrichs, R. Fully Optimized Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr. J. Chem. Phys. 1994, 100(8), 5829–5835. DOI: 10.1063/1.467146.
   Web of Science ®Google Scholar
• Weigend, F.;. Accurate Coulomb-fitting Basis Sets for H to Rn. Phys. Chem. Chem. Phys. 2006, 8(9), 1057–1065. DOI: 10.1039/b515623h.
   PubMed Web of Science ®Google Scholar
• Weigend, F.; Ahlrichs, R. Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy. Phys. Chem. Chem. Phys. 2005, 7, 3297–3305.
   PubMed Web of Science ®Google Scholar
• Kupka, T.; Lim, C. Polarization–consistent versus Correlation–consistent Basis Sets in Predicting Molecular and Spectroscopic Properties. J. Phys. Chem. A. 2007, 111(10), 1927–1932. DOI: 10.1021/jp065008v.
   PubMed Web of Science ®Google Scholar
• Kupka, T.; Buczek, A.; Broda, M. A.; Mnich, A.; Kar, T. Performance of Polarization-consistent Vs. Correlation-consistent Basis Sets for CCSD(T) Prediction of Water Dimer Interaction Energy. J. Mol. Model. 2019, 25(10), 313. DOI: 10.1007/s00894-019-4200-7.
   PubMed Web of Science ®Google Scholar
• ElSohly, A. M.; Tschumper, G. S. Comparison of Polarization Consistent and Correlation Consistent Basis Sets for Noncovalent Interactions. Int. J. Quantum Chem. 2009, 109(1), 91–96. DOI: 10.1002/qua.v109:1.
   Web of Science ®Google Scholar
• Jurečka, P.; Šponer, J.; Černý, J.; Hobza, P. Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs. Phys. Chem. Chem. Phys. 2006, 8, 1985–1993. DOI: 10.1039/B600027D.
   PubMed Web of Science ®Google Scholar
• Grimme, S.; Steinmetz, M. Effects of London Dispersion Correction in Density Functional Theory on the Structures of Organic Molecules in the Gas Phase. Phys. Chem. Chem. Phys. 2013, 15, 16031–16042. DOI: 10.1039/c3cp52293h.
   PubMed Web of Science ®Google Scholar
• Hyla-Kryspin, I.; Grimme, S.; Hruschka, S.; Haufe, G. Conformational Preferences and Basicities of Monofluorinated Cyclopropyl Amines in Comparison to Cyclopropylamine and 2-fluoroethylamine. Org. Biomol. Chem. 2008, 6, 4167–4175. DOI: 10.1039/b810108f.
   PubMed Web of Science ®Google Scholar
• Kozuch, S.; Bachrach, S. M.; Martin, J. M. Conformational Equilibria in Butane-1,4-diol: A Benchmark of A Prototypical System with Strong Intramolecular H-bonds. J. Phys. Chem. A. 2014, 118(1), 293–303. DOI: 10.1021/jp410723v.
   PubMed Web of Science ®Google Scholar
• Johansson, M. P.; Olsen, J. Torsional Barriers and Equilibrium Angle of Biphenyl: Reconciling Theory with Experiment. J. Chem. Theory Comput. 2008, 4(9), 1460–1471. DOI: 10.1021/ct800182e.
   PubMed Web of Science ®Google Scholar
• Witte, J.; Neaton, J. B.; Head-Gordon, M. Push It to the Limit: Characterizing the Convergence of Common Sequences of Basis Sets for Intermolecular Interactions as Described by Density Functional Theory. J. Chem. Phys. 2016, 144(19), 194306. DOI: 10.1063/1.4949536.
   PubMed Web of Science ®Google Scholar
• DeLano, W. L.; Schrödinger, L. L. C. The PyMOL Molecular Graphics System, Version 1.7.0.0. 2015. Accessed January 21, 2020. https://github.com/schrodinger/pymol-open-source.
   Google Scholar
• Tschumper, G. S.; Leininger, M. L.; Hoffman, B. C.; Valeev, E. F.; Schaefer, H. F., III; Quack, M. Anchoring the Water Dimer Potential Energy Surface with Explicitly Correlated Computations and Focal Point Analyses. J. Chem. Phys. 2002, 116(2), 690–701. DOI: 10.1063/1.1408302.
   Web of Science ®Google Scholar
• Kendall, A. R.; Früchtl, A. H. The Impact of the Resolution of the Identity Approximate Integral Method on Modern Ab Initio Algorithm Development. Theor. Chem. Acc. 1997, 97(1), 158–163. DOI: 10.1007/s002140050249.
   Web of Science ®Google Scholar
• Vahtras, O.; Almlöf, J.; Feyereisen, M. Integral Approximations for LCAO-SCF Calculations. Chem. Phys. Lett. 1993, 213(5), 514–518. DOI: 10.1016/0009-2614(93)89151-7.
   Web of Science ®Google Scholar
• Hättig, C. Optimization of Auxiliary Basis Sets for RI-MP2 and RI-CC2 Calculations: Core-valence and quintuple-ς Basis Sets for H to Ar and QZVPP Basis Sets for Li to Kr. Phys. Chem. Chem. Phys. 2005, 7, 59–66. DOI: 10.1039/B415208E.
   Web of Science ®Google Scholar
• Weigend, F.;. A Fully Direct RI-HF Algorithm: Implementation, Optimised Auxiliary Basis Sets, Demonstration of Accuracy and Efficiency. Phys. Chem. Chem. Phys. 2002, 4, 4285–4291. DOI: 10.1039/b204199p.
   Web of Science ®Google Scholar
• Weigend, F.;. Hartree–Fock Exchange Fitting Basis Sets for H to Rn. J. Comput. Chem. 2008, 29(2), 167–175. DOI: 10.1002/(ISSN)1096-987X.
   PubMed Web of Science ®Google Scholar
• Weigend, F.; Köhn, A.; Hättig, C. Efficient Use of the Correlation Consistent Basis Sets in Resolution of the Identity MP2 Calculations. J. Chem. Phys. 2002, 116(8), 3175–3183. DOI: 10.1063/1.1445115.
   Web of Science ®Google Scholar
• He, Y.; Cremer, D. Molecular Geometries at Sixth Order Møller-Plesset Perturbation Theory. At What Order Does MP Theory Give Exact Geometries? J. Phys. Chem. A. 2000, 104(32), 7679–7688. DOI: 10.1021/jp0014770.
   Web of Science ®Google Scholar
• Feller, D. Application of Systematic Sequences of Wave Functions to the Water Dimer. J. Chem. Phys. 1992, 96(8), 6104–6114. DOI: 10.1063/1.462652.
   Web of Science ®Google Scholar
• Feller, D. The Use of Systematic Sequences of Wave Functions for Estimating the Complete Basis Set, Full Configuration Interaction Limit in Water. J. Chem. Phys. 1993, 98(9), 7059–7071. DOI: 10.1063/1.464749.
   Web of Science ®Google Scholar
• Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Basis-set Convergence in Correlated Calculations on Ne, N2, and H2O. Chem. Phys. Lett. 1998, 286(3–4), 243–252. DOI: 10.1016/S0009-2614(98)00111-0.
   Web of Science ®Google Scholar
• Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. Basis-set Convergence of Correlated Calculations on Water. J. Chem. Phys. 1997, 106(23), 9639–9646. DOI: 10.1063/1.473863.
   Web of Science ®Google Scholar
• Parrish, R. M.; Burns, L. A.; Smith, D. G. A.; Simmonett, A. C.; DePrince, A. E.; Hohenstein, E. G.; Bozkaya, U.; Sokolov, A. Y.; Di Remigio, R.; Richard, R. M.; et al. Psi4 1.1: An Open-source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. J. Chem. Theory Comput. 2017, 13(7), 3185–3197. DOI: 10.1021/acs.jctc.7b00174.
   PubMed Web of Science ®Google Scholar
• Roe, D. R.; Cheatham, T. E. PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data. J. Chem. Theory Comput. 2013, 9(7), 3084–3095. DOI: 10.1021/ct400341p.
   PubMed Web of Science ®Google Scholar
• Python software foundation. Python Language Reference, Version 3.4.3. Accessed July 1st, 2019. http://www.python.org.
   Google Scholar
• van Rossum, G. Python Tutorial. Technical Report CS-R9526; Centrum voor Wiskunde en Informatica (CWI): Amsterdam, 1995.
   Google Scholar
• Hunter, J. D. Matplotlib: A 2D Graphics Environment. Comput. Sci. Eng. 2007, 9(3), 90–95. DOI: 10.1109/MCSE.2007.55.
   Web of Science ®Google Scholar
• Waskom, M.; O. Botvinnik, D.; Hobson, P.; David, Y. H.; Lukauskas, S.; Cole, J. B.; Warmenhoven, J.; de Ruiter, J.; Hoyer, S.; Vanderplas, J.; et al. Seaborn: V0.7.1 (June 2016), 2016.
   Google Scholar
• Pedregosa, F.; Varoquaux, G.; Gramfort, A.; Michel, V.; Thirion, B.; Grisel, O.; Blondel, M.; Prettenhofer, P.; Weiss, R.; Dubourg, V.; et al. Scikit-learn: Machine Learning in Python. J. Mach. Learn. Res. 2011, 12, 2825–2830.
   Web of Science ®Google Scholar
• Feller, D.; Craig, N. C. High Level Ab Initio Energies and Structures for the Rotamers of 1,3-butadiene. J. Phys. Chem. A. 2009, 113(8), 1601–1607. PMID: 19199679. DOI: 10.1021/jp8095709.
   PubMed Web of Science ®Google Scholar
• Kirschner, K. N.; Heiden, W.; Reith, D. Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-order Saddle Points, and Torsion-coupled Surfaces. ACS Omega. 2018, 3(1), 419–432. DOI: 10.1021/acsomega.7b01367.
   PubMed Web of Science ®Google Scholar
• Woon, D. E.; Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-valence Basis Sets for Boron through Neon. J. Chem. Phys. 1995, 103(11), 4572–4585. DOI: 10.1063/1.470645.
   Web of Science ®Google Scholar