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2. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

Author

Smith, Daniel GA, Lolinco, Annabelle T, Glick, Zachary L, Lee, Jiyoung, Alenaizan, Asem, Barnes, Taylor A, Borca, Carlos H, Di Remigio, Roberto, Dotson, David L, Ehlert, Sebastian, Heide, Alexander G, Herbst, Michael F, Hermann, Jan, Hicks, Colton B, Horton, Joshua T, Hurtado, Adrian G, Kraus, Peter, Kruse, Holger, Lee, Sebastian JR, Misiewicz, Jonathon P, Naden, Levi N, Ramezanghorbani, Farhad, Scheurer, Maximilian, Schriber, Jeffrey B, Simmonett, Andrew C, Steinmetzer, Johannes, Wagner, Jeffrey R, Ward, Logan, Welborn, Matthew, Altarawy, Doaa, Anwar, Jamshed, Chodera, John D, Dreuw, Andreas, Kulik, Heather J, Liu, Fang, Martínez, Todd J, Matthews, Devin A, Schaefer, Henry F, Šponer, Jiří, Turney, Justin M, Wang, Lee-Ping, De Silva, Nuwan, King, Rollin A, Stanton, John F, Gordon, Mark S, Windus, Theresa L, Sherrill, C David, and Burns, Lori A

Subjects
Networking and Information Technology R&D (NITRD), Physical Sciences, Chemical Sciences, Engineering, Chemical Physics
Abstract

Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

Published
2021

4. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Author

Parrish, Robert M, Burns, Lori A, Smith, Daniel GA, Simmonett, Andrew C, DePrince, A Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T Daniel, and Sherrill, C David

Subjects
Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, Biochemistry and Cell Biology, Computer Software, Chemical Physics, Physical chemistry, Theoretical and computational chemistry
Abstract

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.

Published
2017

5. Tensor hypercontraction: A universal technique for the resolution of matrix elements of local, finite-range $N$-body potentials in many-body quantum problems

Author

Parrish, Robert M., Hohenstein, Edward G., Schunck, Nicolas F., Sherrill, C. David, and Martinez, Todd J.

Subjects
Nuclear Theory, Physics - Chemical Physics, Physics - Computational Physics
Abstract

Configuration-space matrix elements of N-body potentials arise naturally and ubiquitously in the Ritz-Galerkin solution of many-body quantum problems. For the common specialization of local, finite-range potentials, we develop the eXact Tensor HyperContraction (X-THC) method, which provides a quantized renormalization of the coordinate-space form of the N-body potential, allowing for a highly separable tensor factorization of the configuration-space matrix elements. This representation allows for substantial computational savings in chemical, atomic, and nuclear physics simulations, particularly with respect to difficult "exchange-like" contractions., Comment: Third version of the manuscript after referee's comments. In press in PRL. Main text: 4 pages, 2 figures, 1 table; Supplemental material (also included): 14 pages, 2 figures, 2 tables

Published
2013
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6. Challenges of laser-cooling molecular ions

Author

Nguyen, Jason H. V., Viteri, C. Ricardo, Hohenstein, Edward G., Sherrill, C. David, Brown, Kenneth R., and Odom, Brian

Subjects
Physics - Atomic Physics
Abstract

The direct laser cooling of neutral diatomic molecules in molecular beams suggests that trapped molecular ions can also be laser cooled. The long storage time and spatial localization of trapped molecular ions provides the opportunity for multi-step cooling strategies, but also requires a careful consideration of rare molecular transitions. We briefly summarize the requirements that a diatomic molecule must meet for laser cooling, and we identify a few potential molecular ion candidates. We then perform a detailed computational study of the candidates BH+ and AlH+, including improved ab initio calculations of the electronic state potential energy surfaces and transition rates for rare dissociation events. Based on an analysis of population dynamics, we determine which transitions must be addressed for laser cooling and compare experimental schemes using continuous-wave and pulsed lasers

Published
2011
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7. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine) : Automation and interoperability among computational chemistry programs

Author

Smith, Daniel G. A., Lolinco, Annabelle T., Glick, Zachary L., Lee, Jiyoung, Alenaizan, Asem, Barnes, Taylor A., Borca, Carlos H., Di Remigio, Roberto, Dotson, David L., Ehlert, Sebastian, Heide, Alexander G., Herbst, Michael F., Hermann, Jan, Hicks, Colton B., Horton, Joshua T., Hurtado, Adrian G., Kraus, Peter, Kruse, Holger, Lee, Sebastian J. R., Misiewicz, Jonathon P., Naden, Levi N., Ramezanghorbani, Farhad, Scheurer, Maximilian, Schriber, Jeffrey B., Simmonett, Andrew C., Steinmetzer, Johannes, Wagner, Jeffrey R., Ward, Logan, Welborn, Matthew, Altarawy, Doaa, Anwar, Jamshed, Chodera, John D., Dreuw, Andreas, Kulik, Heather J., Liu, Fang, Martinez, Todd J., Matthews, Devin A., Schaefer, Henry F., III, Sponer, Jiri, Turney, Justin M., Wang, Lee-Ping, De Silva, Nuwan, King, Rollin A., Stanton, John F., Gordon, Mark S., Windus, Theresa L., Sherrill, C. David, Burns, Lori A., Smith, Daniel G. A., Lolinco, Annabelle T., Glick, Zachary L., Lee, Jiyoung, Alenaizan, Asem, Barnes, Taylor A., Borca, Carlos H., Di Remigio, Roberto, Dotson, David L., Ehlert, Sebastian, Heide, Alexander G., Herbst, Michael F., Hermann, Jan, Hicks, Colton B., Horton, Joshua T., Hurtado, Adrian G., Kraus, Peter, Kruse, Holger, Lee, Sebastian J. R., Misiewicz, Jonathon P., Naden, Levi N., Ramezanghorbani, Farhad, Scheurer, Maximilian, Schriber, Jeffrey B., Simmonett, Andrew C., Steinmetzer, Johannes, Wagner, Jeffrey R., Ward, Logan, Welborn, Matthew, Altarawy, Doaa, Anwar, Jamshed, Chodera, John D., Dreuw, Andreas, Kulik, Heather J., Liu, Fang, Martinez, Todd J., Matthews, Devin A., Schaefer, Henry F., III, Sponer, Jiri, Turney, Justin M., Wang, Lee-Ping, De Silva, Nuwan, King, Rollin A., Stanton, John F., Gordon, Mark S., Windus, Theresa L., Sherrill, C. David, and Burns, Lori A.

Abstract

Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

Published
2021
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10. Estimates of the ab initio limit for sulfur-Pi interactions: The H(sub 2)S-benzene dimer

Author

Tauer, Tony P., Derrick, M. Elizabeth, and Sherrill, C. David

Subjects
Benzene -- Chemical properties, Hydrogen sulfide -- Chemical properties, Chemicals, plastics and rubber industries
Abstract

A study is conducted to examine H(sub 2)S-benzene dimer as the simplest model of sulfur-Pi interactions. Analysis of the interaction using symmetry-adapted perturbation theory, along with potential energy curve for rotation of the H(sub 2)S unit relative to the benzene ring, suggests that the sulfur-Pi interaction is an electrostatic attraction between the partial positive hydrogen in H(sub 2)S and the negatively charged Pi electrons of benzene.

Published
2005

11. The equilibrium geometry, harmonic vibrational frequencies, and estimated ab initio limit for the barrier to planarity of the ethylene radical cation

Author

Abrams, Micah L., Valeev, Edward F., Sherrill, C. David, and Crawford, T. Daniel

Subjects
Chemistry, Physical and theoretical -- Research, Cations -- Physiological aspects, Radicals (Chemistry) -- Physiological aspects, Ethylene -- Physiological aspects, Vibration -- Physiological aspects, Chemicals, plastics and rubber industries
Published
2002

13. X (super3)B(sub1), a (super1)A(sub1), and c 1(sigma)(super +)(sub g) electronic states of NH2+

Author

Stephens, Jeffrey C., Yamaguchi, Yukio, Sherrill, C. David, and Schaefer, Henry F., III

Subjects
Electronic structure -- Research, Chemicals, plastics and rubber industries
Abstract

The title electronic states of the nitrenium ion have been investigated by ab initio molecular electronic structure calculations. The equilibrium geometries, harmonic vibrational frequencies, infrared intensities and dipole moments were determined by self-consistent-field, configuration interaction with single and double excitations and complete active space wave functions. The results showed that the ground, first and second excited states are bent while the third excite state is linear in geometries.

Published
1998

16. Analytic Energy Gradients For The Coupled-Cluster Singles And Doubles With Perturbative Triples Method With The Density-Fitting Approximation

Author

Bozkaya, Ugur and Sherrill, C. David

Subjects
Physics::Atomic and Molecular Clusters
Abstract

An efficient implementation of analytic gradients for the coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method with the density-fitting (DF) approximation, denoted as DFCCSD( T), is reported. For the molecules considered, the DF approach substantially accelerates conventional CCSD(T) analytic gradients due to the reduced input/output time and the acceleration of the so-called "gradient terms": formation of particle density matrices (PDMs), computation of the generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the effective PDMs and GFM, back-transformation of the PDMs and GFM, from the molecular orbital to the atomic orbital (AO) basis, and computation of gradients in the AO basis. For the largest member of the molecular test set considered (C6H14), the computational times for analytic gradients (with the correlation-consistent polarized valence triple-zeta basis set in serial) are 106.2 [CCSD(T)] and 49.8 [DF-CCSD(T)] h, a speedup of more than 2-fold. In the evaluation of gradient terms, the DF approach completely avoids the use of four-index two-electron integrals. Similar to our previous studies on DF-second-order Moller-Plesset perturbation theory and DF-CCSD gradients, our formalism employs 2-and 3-index two-particle density matrices (TPDMs) instead of 4-index TPDMs. Errors introduced by the DF approximation are negligible for equilibrium geometries and harmonic vibrational frequencies.

Published
2017

17. Assessing the performance of density functional theory for the electronic structure of metal-salens: The M06 suite of functionals and the d(4)-metals

Author

Takatani, Tait, Sears, John S., and Sherrill, C. David

Subjects
Density functionals -- Analysis, Chromium compounds -- Structure, Chromium compounds -- Electric properties, Molybdenum -- Structure, Molybdenum -- Electric properties, Iron compounds -- Structure, Iron compounds -- Electric properties, Chemicals, plastics and rubber industries
Published
2010

19. Analytic Energy Gradients For The Coupled-Cluster Singles And Doubles Method With The Density-Fitting Approximation

Author

Bozkaya, Ugur and Sherrill, C. David

Subjects
Physics::Atomic and Molecular Clusters, Physics::Chemical Physics
Abstract

An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the "gradient terms": computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbital (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C10H22), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies. Published by AIP Publishing.

Published
2016

20. Potential energy curves for cation-[pi] interactions: off-axis configurations are also attractive

Author

Marshall, Michael S., Steele, Ryan P., Thanthiriwatte, Kanchana S., and Sherrill, C. David

Subjects
Benzene -- Chemical properties, Benzene -- Thermal properties, Hydrogen bonding -- Analysis, Potassium -- Chemical properties, Potassium -- Atomic properties, Potential energy -- Analysis, Sodium -- Atomic properties, Sodium -- Chemical properties, Solvation -- Analysis, Chemicals, plastics and rubber industries
Published
2009

21. An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-[H.sub.2]S

Author

Sherrill, C. David, Takatani, Tait, and Hohenstein, Edward G.

Subjects
Benzene -- Chemical properties, Benzene -- Structure, Density functionals -- Usage, Methane -- Chemical properties, Perturbation (Mathematics) -- Analysis, Chemicals, plastics and rubber industries
Published
2009

24. Assessing the performance of density functional theory for the electronic structure of metal-salens: the 3[d.sup.0]-metals

Author

Sears, John S. and Sherrill, C. David

Subjects
Density functionals -- Analysis, Ligands (Biochemistry) -- Structure, Ligands (Biochemistry) -- Electric properties, Ligands (Biochemistry) -- Mechanical properties, Chemicals, plastics and rubber industries
Abstract

The article discusses the benefits of using the density functional theory for studying the geometries and the electronic structures of the metal salen complexes of 3[d.sup.0]-metals. The method is shown to be better than the other conventional methods for studying the cases of strong nondynamical correlation.

Published
2008

25. High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems

Author

Temelso, Berhane, Sherrill, C. David, Merkle, Ralph C., and Freitas, Robert A., Jr.

Subjects
Chemical vapor deposition -- Analysis, Hydrogen bonding -- Structure, Hydrogen bonding -- Mechanical properties, Perturbation (Mathematics) -- Analysis, Quantum theory -- Analysis, Chemicals, plastics and rubber industries
Abstract

Symmetric and nonsymmetric hydrogen abstraction reactions were investigated using state-of-the-art ab initio electronic structure methods. High-level quantum mechanical computations point out that hydrogen abstraction employing the ethynyl radical has an activation energy of less than 3 kcal [mol.sup.-1] for hydrogens bonded to an s[p.sup.2] or s[p.sup.3] carbon.

Published
2006

26. Aliphatic C-H/pi interactions: Methane-benzene-methane-phenol, and methane-indole complexes

Author

Ringer, Ashley L., Figgs, Michelle S., Sinnokrot, Mutasem O., and Sherrill, C. David

Subjects
Methane -- Chemical properties, Methane -- Electric properties, Benzene -- Chemical properties, Benzene -- Electric properties, Chemicals, plastics and rubber industries
Abstract

High quality potential energy curves for methane-benzene, methane-phenol, and methane-indole complexes as the simplest prototype noncovalent C-H/pi interactions between protein side chains were generated. The high quality potential energy curves presented would help in the analysis of C-H/ pi interactions in which other steric and geometric constraints prevent equilibrium structures from being attained.

Published
2006

27. High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers

Author

&Sinnokrot, Mutasem Omar and &Sherrill, C. David

Subjects
Quantum theory -- Analysis, Benzene -- Chemical properties, Chemicals, plastics and rubber industries
Abstract

State-of-the-art quantum mechanical methods are beginning to enable definite computations of pi-pi interactions in benzene dimers. These results coupled with analysis via symmetry-adapted perturbation theory clarify the strength, geometrical dependence and physical nature of pi-pi interactions and benchmark-quality computations on the benzene dimer are valuable for fitting and calibrating new methods of simulations of large-scale systems.

Published
2006

29. Highly accurate coupled cluster potential energy curves for the benzene dimer: Sandwich, T-shaped, and parallel-displaced configurations

Author

Sinnokrot, Mutasem Omar and Sherrill, C. David

Subjects
Benzene -- Electric properties, Chemistry, Physical and theoretical -- Research, Chemicals, plastics and rubber industries
Abstract

State-of-the-art electronic structure theory was applied to generate potential energy curves for the sandwich T-shaped, and parallel-displaced configurations of the prototype of simplest aromatic Pi-Pi interaction, the benzene dimer. Second-order Moller-Plesset perturbation theory (MP2) and coupled-cluster with singles, doubles and perturbative triplets were used to obtain the results.

Published
2004

30. A comparison of one-particle basis set completeness, higher-order electron correlation, relativistic effect, and adiabatic corrections for spectroscopic constants of spectroscopic constants of BH, CH(super +), and NH

Author

Temelso, Berhane, Valeev, Edward F., and Sherrill, C. David

Subjects
Electron configuration -- Analysis, Molecules -- Research, Molecules -- Properties, Chemistry, Physical and theoretical -- Analysis, Chemicals, plastics and rubber industries
Abstract

The relative importance of various small sources of error in theoretical predictions of molecular properties is investigated and the spectroscopic constants for the ground electronic states of BH, CH (super +), and NH, which are nearly converged to the adiabatic ab initio limit, are reported. The computations are performed using full configuration interaction and coupled-cluster singles, doubles and perturbative triples methods with correlation-consistent basis sets of double- to sextuple- quality.

Published
2004

31. An assessment of the accuracy of multireference configuration interaction (MRCI) and complete-active-space second-order perturbation theory (CASPT2) for breaking bonds to hydrogen

Author

Abrams, Micah L. and Sherrill, C. David

Subjects
Hydrogen bonding -- Research, Transactinide elements -- Research, Hafnium -- Research, Chemicals, plastics and rubber industries
Abstract

Complete-active-space self-consistent field (CASSCF), complete-active-space second-order perturbation theory (CASPT2), and two restricted active-space variants of multireference configuration interaction are assessed for bond-breaking reactions in BH, HF and CH4 by comparison to the full configuration interaction limit. The best results are obtained by choosing the larger of the two active spaces for a given molecule.

Published
2003

32. Accurately Characterizing the π−π Interaction Energies of Indole−Benzene Complexes

Author

Geng, Yue, Takatani, Tait, Hohenstein, Edward G., and Sherrill, C. David

Abstract

Noncovalent interactions play a significant role in determining the structures of DNA, RNA, and proteins. Among the most prevalent are π−π interactions, which occur as favorable forces between the aromatic subunits of biochemical molecules. The aromatic side chains of amino acids tryptophan and phenylalanine are commonly modeled with indole and benzene, respectively. We have utilized the MP2 and SCS-MP2 methods with the aug-cc-pVDZ basis set to compute several T-shaped interaction energies and parallel displaced (PD) three-dimensional potential energy surfaces (PESs) at 3.4, 3.6, and 3.8 Å vertical separations. At selected minima, CCSD(T) results extrapolated to the complete-basis-set (CBS) limit were obtained. The trend of the T-shaped interactions has been rationalized by considering electrostatic potential maps and symmetry-adapted perturbation theory (SAPT) results. The global minimum has been verified to be the N−H/π T-shaped configuration with a CCSD(T)/CBS interaction energy of −5.62 kcal mol−1. For the PD PESs, the MP2 and SCS-MP2 methods predict different minimum configurations. The CCSD(T) method favors the SCS-MP2 PD configuration over the MP2 PD configuration by 0.18 kcal mol−1. Among the approximate methods considered here, the SCS-CCSD method extrapolated to the CBS limit incurs only around 2% error compared to CCSD(T)/CBS results and is the most reliable for the interaction energies of the indole−benzene complex. Overall, the extension of aromaticity and the highly positive hydrogen of the N−H bond, both exhibited by indole, enhance the strength of nonbonded interactions with benzene compared to those in the benzene dimer or in the pyridine-benzene complex.

Published
2024
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33. Orbital-Optimized Mp2.5 And Its Analytic Gradients: Approaching Ccsd(T) Quality For Noncovalent Interactions

Author

Bozkaya, Ugur and Sherrill, C. David

Abstract

Orbital-optimized MP2.5 [or simply "optimized MP2.5," OMP2.5, for short] and its analytic energy gradients are presented. The cost of the presented method is as much as that of coupled-cluster singles and doubles (CCSD) [O(N-6) scaling] for energy computations. However, for analytic gradient computations the OMP2.5 method is only half as expensive as CCSD because there is no need to solve lambda(2)-amplitude equations for OMP2.5. The performance of the OMP2.5 method is compared with that of the standard second-order Moller-Plesset perturbation theory (MP2), MP2.5, CCSD, and coupled-cluster singles and doubles with perturbative triples (CCSD(T)) methods for equilibrium geometries, hydrogen transfer reactions between radicals, and noncovalent interactions. For bond lengths of both closed and open-shell molecules, the OMP2.5 method improves upon MP2.5 and CCSD by 38%-43% and 31%-28%, respectively, with Dunning's cc-pCVQZ basis set. For complete basis set (CBS) predictions of hydrogen transfer reaction energies, the OMP2.5 method exhibits a substantially better performance than MP2.5, providing a mean absolute error of 1.1 kcal mol(-1), which is more than 10 times lower than that of MP2.5 (11.8 kcal mol(-1)), and comparing toMP2 (14.6 kcal mol(-1)) there is a more than 12-fold reduction in errors. For noncovalent interaction energies (at CBS limits), the OMP2.5 method maintains the very good performance of MP2.5 for closed-shell systems, and for open-shell systems it significantly outperforms MP2.5 and CCSD, and approaches CCSD(T) quality. The MP2.5 errors decrease by a factor of 5 when the optimized orbitals are used for open-shell noncovalent interactions, and comparing to CCSD there is a more than 3-fold reduction in errors. Overall, the present application results indicate that the OMP2.5 method is very promising for open-shell noncovalent interactions and other chemical systems with difficult electronic structures. (C) 2014 AIP Publishing LLC.

Published
2014

34. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Author

Shao, Yihan, Gan, Zhengting, Epifanovsky, Evgeny, Gilbert, Andrew T. B., Wormit, Michael, Kussmann, Joerg, Lange, Adrian W., Behn, Andrew, Deng, Jia, Feng, Xintian, Ghosh, Debashree, Stein, Tamar, Stück, David, Su, Yu-Chuan, Thom, Alex J.W., Tsuchimochi, Takashi, Vanovschi, Vitalii, Vogt, Leslie, Vydrov, Oleg, Wang, Tao, Watson, Mark A., Goldey, Matthew, Wenzel, Jan, White, Alec, Williams, Christopher F., Yang, Jun, Yeganeh, Sina, Yost, Shane R., You, Zhi-Qiang, Zhang, Igor Ying, Zhang, Xing, Zhao, Yan, Horn, Paul R., Brooks, Bernard R., Chan, Garnet K.L., Chipman, Daniel M., Cramer, Christopher J., Goddard, William A., Gordon, Mark S., Hehre, Warren, Klamt, Andreas, Schaefer, Henry F., Schmidt, Michael W., Jacobson, Leif D., Sherrill, C. David, Truhlar, Donald G., Warshel, Arieh, Xu, Xin, Aspuru-Guzik, Alán, Baer, Roi, Bell, Alexis T., Besley, Nicholas A., Chai, Jeng-Da, Dreuw, Andreas, Kaliman, Ilya, Dunietz, Barry D., Furlani, Thomas R., Gwaltney, Steven R., Hsu, Chao-Ping, Jung, Yousung, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Ochsenfeld, Christian, Rassolov, Vitaly A., Khaliullin, Rustam Z., Slipchenko, Lyudmila V., Subotnik, Joseph E., Van Voorhis, Troy, Herbert, John M., Krylov, Anna I., Gill, Peter M.W., Head-Gordon, Martin, Kuś, Tomasz, Landau, Arie, Liu, Jie, Proynov, Emil I., Rhee, Young Min, Richard, Ryan M., Rohrdanz, Mary A., Steele, Ryan P., Sundstrom, Eric J., Woodcock, H. Lee, Zimmerman, Paul M., Zuev, Dmitry, Albrecht, Ben, Alguire, Ethan, Austin, Brian, Beran, Gregory J. O., Bernard, Yves A., Berquist, Eric, Brandhorst, Kai, Bravaya, Ksenia B., Brown, Shawn T., Casanova, David, Chang, Chun-Min, Chen, Yunqing, Chien, Siu Hung, Closser, Kristina D., Crittenden, Deborah L., Diedenhofen, Michael, DiStasio, Robert A., Do, Hainam, Dutoi, Anthony D., Edgar, Richard G., Fatehi, Shervin, Fusti-Molnar, Laszlo, Ghysels, An, Golubeva-Zadorozhnaya, Anna, Gomes, Joseph, Hanson-Heine, Magnus W.D., Harbach, Philipp H.P., Hauser, Andreas W., Hohenstein, Edward G., Holden, Zachary C., Jagau, Thomas-C., Ji, Hyunjun, Kaduk, Benjamin, Khistyaev, Kirill, Kim, Jaehoon, Kim, Jihan, King, Rollin A., Klunzinger, Phil, Kosenkov, Dmytro, Kowalczyk, Tim, Krauter, Caroline M., Lao, Ka Un, Laurent, Adèle D., Lawler, Keith V., Levchenko, Sergey V., Lin, Ching Yeh, Liu, Fenglai, Livshits, Ester, Lochan, Rohini C., Luenser, Arne, Manohar, Prashant, Manzer, Samuel F., Mao, Shan-Ping, Mardirossian, Narbe, Marenich, Aleksandr V., Maurer, Simon A., Mayhall, Nicholas J., Neuscamman, Eric, Oana, C. Melania, Olivares-Amaya, Roberto, O’Neill, Darragh P., Parkhill, John A., Perrine, Trilisa M., Peverati, Roberto, Prociuk, Alexander, Rehn, Dirk R., Rosta, Edina, Russ, Nicholas J., Sharada, Shaama M., Sharma, Sandeep, Small, David W., Sodt, Alexander, Shao, Yihan, Gan, Zhengting, Epifanovsky, Evgeny, Gilbert, Andrew T. B., Wormit, Michael, Kussmann, Joerg, Lange, Adrian W., Behn, Andrew, Deng, Jia, Feng, Xintian, Ghosh, Debashree, Stein, Tamar, Stück, David, Su, Yu-Chuan, Thom, Alex J.W., Tsuchimochi, Takashi, Vanovschi, Vitalii, Vogt, Leslie, Vydrov, Oleg, Wang, Tao, Watson, Mark A., Goldey, Matthew, Wenzel, Jan, White, Alec, Williams, Christopher F., Yang, Jun, Yeganeh, Sina, Yost, Shane R., You, Zhi-Qiang, Zhang, Igor Ying, Zhang, Xing, Zhao, Yan, Horn, Paul R., Brooks, Bernard R., Chan, Garnet K.L., Chipman, Daniel M., Cramer, Christopher J., Goddard, William A., Gordon, Mark S., Hehre, Warren, Klamt, Andreas, Schaefer, Henry F., Schmidt, Michael W., Jacobson, Leif D., Sherrill, C. David, Truhlar, Donald G., Warshel, Arieh, Xu, Xin, Aspuru-Guzik, Alán, Baer, Roi, Bell, Alexis T., Besley, Nicholas A., Chai, Jeng-Da, Dreuw, Andreas, Kaliman, Ilya, Dunietz, Barry D., Furlani, Thomas R., Gwaltney, Steven R., Hsu, Chao-Ping, Jung, Yousung, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Ochsenfeld, Christian, Rassolov, Vitaly A., Khaliullin, Rustam Z., Slipchenko, Lyudmila V., Subotnik, Joseph E., Van Voorhis, Troy, Herbert, John M., Krylov, Anna I., Gill, Peter M.W., Head-Gordon, Martin, Kuś, Tomasz, Landau, Arie, Liu, Jie, Proynov, Emil I., Rhee, Young Min, Richard, Ryan M., Rohrdanz, Mary A., Steele, Ryan P., Sundstrom, Eric J., Woodcock, H. Lee, Zimmerman, Paul M., Zuev, Dmitry, Albrecht, Ben, Alguire, Ethan, Austin, Brian, Beran, Gregory J. O., Bernard, Yves A., Berquist, Eric, Brandhorst, Kai, Bravaya, Ksenia B., Brown, Shawn T., Casanova, David, Chang, Chun-Min, Chen, Yunqing, Chien, Siu Hung, Closser, Kristina D., Crittenden, Deborah L., Diedenhofen, Michael, DiStasio, Robert A., Do, Hainam, Dutoi, Anthony D., Edgar, Richard G., Fatehi, Shervin, Fusti-Molnar, Laszlo, Ghysels, An, Golubeva-Zadorozhnaya, Anna, Gomes, Joseph, Hanson-Heine, Magnus W.D., Harbach, Philipp H.P., Hauser, Andreas W., Hohenstein, Edward G., Holden, Zachary C., Jagau, Thomas-C., Ji, Hyunjun, Kaduk, Benjamin, Khistyaev, Kirill, Kim, Jaehoon, Kim, Jihan, King, Rollin A., Klunzinger, Phil, Kosenkov, Dmytro, Kowalczyk, Tim, Krauter, Caroline M., Lao, Ka Un, Laurent, Adèle D., Lawler, Keith V., Levchenko, Sergey V., Lin, Ching Yeh, Liu, Fenglai, Livshits, Ester, Lochan, Rohini C., Luenser, Arne, Manohar, Prashant, Manzer, Samuel F., Mao, Shan-Ping, Mardirossian, Narbe, Marenich, Aleksandr V., Maurer, Simon A., Mayhall, Nicholas J., Neuscamman, Eric, Oana, C. Melania, Olivares-Amaya, Roberto, O’Neill, Darragh P., Parkhill, John A., Perrine, Trilisa M., Peverati, Roberto, Prociuk, Alexander, Rehn, Dirk R., Rosta, Edina, Russ, Nicholas J., Sharada, Shaama M., Sharma, Sandeep, Small, David W., and Sodt, Alexander

Abstract

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

Published
2015

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