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13 results on '"Sundstrom, Eric J."'

1. Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals

Author

Sharada, Shaama Mallikarjun, Stück, David, Sundstrom, Eric J, Bell, Alexis T, and Head-Gordon, Martin

Subjects
Chemical Sciences, Physical Chemistry, density functional theory, quantum chemistry, Brueckner orbitals, orbital optimisation, stability analysis, Atomic, Molecular, Nuclear, Particle and Plasma Physics, Physical Chemistry (incl. Structural), Theoretical and Computational Chemistry, Chemical Physics, Physical chemistry, Theoretical and computational chemistry
Abstract

Wavefunction stability analysis is commonly applied to converged self-consistent field (SCF) solutions to verify whether the electronic energy is a local minimum with respect to second-order variations in the orbitals. By iterative diagonalisation, the procedure calculates the lowest eigenvalue of the stability matrix or electronic Hessian. However, analytical expressions for the electronic Hessian are unavailable for most advanced post-Hartree-Fock (HF) wave function methods and even some Kohn-Sham (KS) density functionals. To address such cases, we formulate the Hessian-vector product within the iterative diagonalisation procedure as a finite difference of the electronic gradient with respect to orbital perturbations in the direction of the vector. As a model application, following the lowest eigenvalue of the orbital-optimised second-order Møller-Plesset perturbation theory (OOMP2) Hessian during H2 dissociation reveals the surprising stability of the spin-restricted solution at all separations, with a second independent unrestricted solution. We show that a single stable solution can be recovered by using the regularised OOMP2 method (δ-OOMP2), which contains a level shift. Internal and external stability analyses are also performed for SCF solutions of a recently developed range-separated hybrid density functional, ωB97X-V, for which the analytical Hessian is not yet available due to the complexity of its long-range non-local VV10 correlation functional.

Published
2015

2. A simple way to test for collinearity in spin symmetry broken wave functions: General theory and application to generalized Hartree Fock

Author

Small, David W, Sundstrom, Eric J, and Head-Gordon, Martin

Subjects
Physical Sciences, Chemical Sciences, Engineering, Chemical Physics
Abstract

We introduce a necessary and sufficient condition for an arbitrary wavefunction to be collinear, i.e., its spin is quantized along some axis. It may be used to obtain a cheap and simple computational procedure to test for collinearity in electronic structure theory calculations. We adapt the procedure for Generalized Hartree Fock (GHF), and use it to study two dissociation pathways in CO2. For these dissociation processes, the GHF wave functions transform from low-spin Unrestricted Hartree Fock (UHF) type states to noncollinear GHF states and on to high-spin UHF type states, phenomena that are succinctly illustrated by the constituents of the collinearity test. This complements earlier GHF work on this molecule.

Published
2015

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

Author

Shao, Yihan, Gan, Zhengting, Epifanovsky, Evgeny, Gilbert, Andrew TB, Wormit, Michael, Kussmann, Joerg, Lange, Adrian W, Behn, Andrew, Deng, Jia, Feng, Xintian, Ghosh, Debashree, Goldey, Matthew, Horn, Paul R, Jacobson, Leif D, Kaliman, Ilya, Khaliullin, Rustam Z, 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 JO, 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 WD, Harbach, Philipp HP, 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

Subjects
Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, quantum chemistry, electron correlation, electronic structure theory, Q-Chem, computational modelling, software, density functional theory, Atomic, Molecular, Nuclear, Particle and Plasma Physics, Physical Chemistry (incl. Structural), Chemical Physics, Physical chemistry, Theoretical and computational chemistry
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

4. Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

Author

Small, David W, Sundstrom, Eric J, and Head-Gordon, Martin

Subjects
Physical Sciences, Chemical Sciences, Engineering, Chemical Physics
Abstract

Restricted Hartree Fock using complex-valued orbitals (cRHF) is studied. We introduce an orbital pairing theorem, with which we obtain a concise connection between cRHF and real-valued RHF, and use it to uncover the close relationship between cRHF, unrestricted Hartree Fock, and generalized valence bond perfect pairing. This enables an intuition for cRHF, contrasting with the generally unintuitive nature of complex orbitals. We also describe an efficient computer implementation of cRHF and its corresponding stability analysis. By applying cRHF to the Be + H2 insertion reaction, a Woodward-Hoffmann violating reaction, and a symmetry-driven conical intersection, we demonstrate in genuine molecular systems that cRHF is capable of removing certain potential energy surface singularities that plague real-valued RHF and related methods. This complements earlier work that showed this capability in a model system. We also describe how cRHF is the preferred RHF method for certain radicaloid systems like singlet oxygen and antiaromatic molecules. For singlet O2, we show that standard methods fail even at the equilibrium geometry. An implication of this work is that, regardless of their individual efficacies, cRHF solutions to the HF equations are fairly commonplace.

Published
2015

5. Non-orthogonal configuration interaction for the calculation of multielectron excited states

Author

Sundstrom, Eric J and Head-Gordon, Martin

Subjects
Physical Sciences, Chemical Sciences, Engineering, Chemical Physics
Abstract

We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing ⟨S(2)⟩ for the ground and excited states.

Published
2014

6. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Author

Epifanovsky, Evgeny, primary, Gilbert, Andrew T. B., additional, Feng, Xintian, additional, Lee, Joonho, additional, Mao, Yuezhi, additional, Mardirossian, Narbe, additional, Pokhilko, Pavel, additional, White, Alec F., additional, Coons, Marc P., additional, Dempwolff, Adrian L., additional, Gan, Zhengting, additional, Hait, Diptarka, additional, Horn, Paul R., additional, Jacobson, Leif D., additional, Kaliman, Ilya, additional, Kussmann, Jörg, additional, Lange, Adrian W., additional, Lao, Ka Un, additional, Levine, Daniel S., additional, Liu, Jie, additional, McKenzie, Simon C., additional, Morrison, Adrian F., additional, Nanda, Kaushik D., additional, Plasser, Felix, additional, Rehn, Dirk R., additional, Vidal, Marta L., additional, You, Zhi-Qiang, additional, Zhu, Ying, additional, Alam, Bushra, additional, Albrecht, Benjamin J., additional, Aldossary, Abdulrahman, additional, Alguire, Ethan, additional, Andersen, Josefine H., additional, Athavale, Vishikh, additional, Barton, Dennis, additional, Begam, Khadiza, additional, Behn, Andrew, additional, Bellonzi, Nicole, additional, Bernard, Yves A., additional, Berquist, Eric J., additional, Burton, Hugh G. A., additional, Carreras, Abel, additional, Carter-Fenk, Kevin, additional, Chakraborty, Romit, additional, Chien, Alan D., additional, Closser, Kristina D., additional, Cofer-Shabica, Vale, additional, Dasgupta, Saswata, additional, de Wergifosse, Marc, additional, Deng, Jia, additional, Diedenhofen, Michael, additional, Do, Hainam, additional, Ehlert, Sebastian, additional, Fang, Po-Tung, additional, Fatehi, Shervin, additional, Feng, Qingguo, additional, Friedhoff, Triet, additional, Gayvert, James, additional, Ge, Qinghui, additional, Gidofalvi, Gergely, additional, Goldey, Matthew, additional, Gomes, Joe, additional, González-Espinoza, Cristina E., additional, Gulania, Sahil, additional, Gunina, Anastasia O., additional, Hanson-Heine, Magnus W. D., additional, Harbach, Phillip H. P., additional, Hauser, Andreas, additional, Herbst, Michael F., additional, Hernández Vera, Mario, additional, Hodecker, Manuel, additional, Holden, Zachary C., additional, Houck, Shannon, additional, Huang, Xunkun, additional, Hui, Kerwin, additional, Huynh, Bang C., additional, Ivanov, Maxim, additional, Jász, Ádám, additional, Ji, Hyunjun, additional, Jiang, Hanjie, additional, Kaduk, Benjamin, additional, Kähler, Sven, additional, Khistyaev, Kirill, additional, Kim, Jaehoon, additional, Kis, Gergely, additional, Klunzinger, Phil, additional, Koczor-Benda, Zsuzsanna, additional, Koh, Joong Hoon, additional, Kosenkov, Dimitri, additional, Koulias, Laura, additional, Kowalczyk, Tim, additional, Krauter, Caroline M., additional, Kue, Karl, additional, Kunitsa, Alexander, additional, Kus, Thomas, additional, Ladjánszki, István, additional, Landau, Arie, additional, Lawler, Keith V., additional, Lefrancois, Daniel, additional, Lehtola, Susi, additional, Li, Run R., additional, Li, Yi-Pei, additional, Liang, Jiashu, additional, Liebenthal, Marcus, additional, Lin, Hung-Hsuan, additional, Lin, You-Sheng, additional, Liu, Fenglai, additional, Liu, Kuan-Yu, additional, Loipersberger, Matthias, additional, Luenser, Arne, additional, Manjanath, Aaditya, additional, Manohar, Prashant, additional, Mansoor, Erum, additional, Manzer, Sam F., additional, Mao, Shan-Ping, additional, Marenich, Aleksandr V., additional, Markovich, Thomas, additional, Mason, Stephen, additional, Maurer, Simon A., additional, McLaughlin, Peter F., additional, Menger, Maximilian F. S. J., additional, Mewes, Jan-Michael, additional, Mewes, Stefanie A., additional, Morgante, Pierpaolo, additional, Mullinax, J. Wayne, additional, Oosterbaan, Katherine J., additional, Paran, Garrette, additional, Paul, Alexander C., additional, Paul, Suranjan K., additional, Pavošević, Fabijan, additional, Pei, Zheng, additional, Prager, Stefan, additional, Proynov, Emil I., additional, Rák, Ádám, additional, Ramos-Cordoba, Eloy, additional, Rana, Bhaskar, additional, Rask, Alan E., additional, Rettig, Adam, additional, Richard, Ryan M., additional, Rob, Fazle, additional, Rossomme, Elliot, additional, Scheele, Tarek, additional, Scheurer, Maximilian, additional, Schneider, Matthias, additional, Sergueev, Nickolai, additional, Sharada, Shaama M., additional, Skomorowski, Wojciech, additional, Small, David W., additional, Stein, Christopher J., additional, Su, Yu-Chuan, additional, Sundstrom, Eric J., additional, Tao, Zhen, additional, Thirman, Jonathan, additional, Tornai, Gábor J., additional, Tsuchimochi, Takashi, additional, Tubman, Norm M., additional, Veccham, Srimukh Prasad, additional, Vydrov, Oleg, additional, Wenzel, Jan, additional, Witte, Jon, additional, Yamada, Atsushi, additional, Yao, Kun, additional, Yeganeh, Sina, additional, Yost, Shane R., additional, Zech, Alexander, additional, Zhang, Igor Ying, additional, Zhang, Xing, additional, Zhang, Yu, additional, Zuev, Dmitry, additional, Aspuru-Guzik, Alán, additional, Bell, Alexis T., additional, Besley, Nicholas A., additional, Bravaya, Ksenia B., additional, Brooks, Bernard R., additional, Casanova, David, additional, Chai, Jeng-Da, additional, Coriani, Sonia, additional, Cramer, Christopher J., additional, Cserey, György, additional, DePrince, A. Eugene, additional, DiStasio, Robert A., additional, Dreuw, Andreas, additional, Dunietz, Barry D., additional, Furlani, Thomas R., additional, Goddard, William A., additional, Hammes-Schiffer, Sharon, additional, Head-Gordon, Teresa, additional, Hehre, Warren J., additional, Hsu, Chao-Ping, additional, Jagau, Thomas-C., additional, Jung, Yousung, additional, Klamt, Andreas, additional, Kong, Jing, additional, Lambrecht, Daniel S., additional, Liang, WanZhen, additional, Mayhall, Nicholas J., additional, McCurdy, C. William, additional, Neaton, Jeffrey B., additional, Ochsenfeld, Christian, additional, Parkhill, John A., additional, Peverati, Roberto, additional, Rassolov, Vitaly A., additional, Shao, Yihan, additional, Slipchenko, Lyudmila V., additional, Stauch, Tim, additional, Steele, Ryan P., additional, Subotnik, Joseph E., additional, Thom, Alex J. W., additional, Tkatchenko, Alexandre, additional, Truhlar, Donald G., additional, Van Voorhis, Troy, additional, Wesolowski, Tomasz A., additional, Whaley, K. Birgitta, additional, Woodcock, H. Lee, additional, Zimmerman, Paul M., additional, Faraji, Shirin, additional, Gill, Peter M. W., additional, Head-Gordon, Martin, additional, Herbert, John M., additional, and Krylov, Anna I., additional

Published
2021
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7. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Author

Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F., Coons, Marc P., Dempwolff, Adrian L., Gan, Zhengting, Hait, Diptarka, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Lao, Ka Un, Levine, Daniel S., Liu, Jie, McKenzie, Simon C., Morrison, Adrian F., Nanda, Kaushik D., Plasser, Felix, Rehn, Dirk R., Vidal, Marta L., You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J., Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A., Berquist, Eric J., Burton, Hugh G. A., Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D., Closser, Kristina D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E., Gulania, Sahil, Gunina, Anastasia O., Hanson-Heine, Magnus W. D., Harbach, Phillip H. P., Hauser, Andreas, Herbst, Michael F., Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C., Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C., Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M., Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V., Lefrancois, Daniel, Lehtola, Susi, Li, Run R., Li, Yi-Pei, Liang, Jiashu, Liebenthal, Marcus, Lin, Hung-Hsuan, Lin, You-Sheng, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Luenser, Arne, Manjanath, Aaditya, Manohar, Prashant, Mansoor, Erum, Manzer, Sam F., Mao, Shan-Ping, Marenich, Aleksandr V., Markovich, Thomas, Mason, Stephen, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Jan-Michael, Mewes, Stefanie A., Morgante, Pierpaolo, Mullinax, J. Wayne, Oosterbaan, Katherine J., Paran, Garrette, Paul, Alexander C., Paul, Suranjan K., Pavošević, Fabijan, Pei, Zheng, Prager, Stefan, Proynov, Emil I., Rák, Ádám, Ramos-Cordoba, Eloy, Rana, Bhaskar, Rask, Alan E., Rettig, Adam, Richard, Ryan M., Rob, Fazle, Rossomme, Elliot, Scheele, Tarek, Scheurer, Maximilian, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Small, David W., Stein, Christopher J., Su, Yu-Chuan, Sundstrom, Eric J., Tao, Zhen, Thirman, Jonathan, Tornai, Gábor J., Tsuchimochi, Takashi, Tubman, Norm M., Veccham, Srimukh Prasad, Vydrov, Oleg, Wenzel, Jan, Witte, Jon, Yamada, Atsushi, Yao, Kun, Yeganeh, Sina, Yost, Shane R., Zech, Alexander, Zhang, Igor Ying, Zhang, Xing, Zhang, Yu, Zuev, Dmitry, Aspuru-Guzik, Alán, Bell, Alexis T., Besley, Nicholas A., Bravaya, Ksenia B., Brooks, Bernard R., Casanova, David, Chai, Jeng-Da, Coriani, Sonia, Cramer, Christopher J., Cserey, György, DePrince, A. Eugene, DiStasio, Robert A., Dreuw, Andreas, Dunietz, Barry D., Furlani, Thomas R., Goddard, William A., Hammes-Schiffer, Sharon, Head-Gordon, Teresa, Hehre, Warren J., Hsu, Chao-Ping, Jagau, Thomas-C, Jung, Yousung, Klamt, Andreas, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Mayhall, Nicholas J., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Rassolov, Vitaly A., Shao, Yihan, Slipchenko, Lyudmila V., Stauch, Tim, Steele, Ryan P., Subotnik, Joseph E., Thom, Alex J. W., Tkatchenko, Alexandre, Truhlar, Donald G., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Woodcock, H. Lee, Zimmerman, Paul M., Faraji, Shirin, Gill, Peter M. W., Head-Gordon, Martin, Herbert, John M., Krylov, Anna I., Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F., Coons, Marc P., Dempwolff, Adrian L., Gan, Zhengting, Hait, Diptarka, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Lao, Ka Un, Levine, Daniel S., Liu, Jie, McKenzie, Simon C., Morrison, Adrian F., Nanda, Kaushik D., Plasser, Felix, Rehn, Dirk R., Vidal, Marta L., You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J., Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A., Berquist, Eric J., Burton, Hugh G. A., Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D., Closser, Kristina D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E., Gulania, Sahil, Gunina, Anastasia O., Hanson-Heine, Magnus W. D., Harbach, Phillip H. P., Hauser, Andreas, Herbst, Michael F., Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C., Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C., Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M., Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V., Lefrancois, Daniel, Lehtola, Susi, Li, Run R., Li, Yi-Pei, Liang, Jiashu, Liebenthal, Marcus, Lin, Hung-Hsuan, Lin, You-Sheng, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Luenser, Arne, Manjanath, Aaditya, Manohar, Prashant, Mansoor, Erum, Manzer, Sam F., Mao, Shan-Ping, Marenich, Aleksandr V., Markovich, Thomas, Mason, Stephen, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Jan-Michael, Mewes, Stefanie A., Morgante, Pierpaolo, Mullinax, J. Wayne, Oosterbaan, Katherine J., Paran, Garrette, Paul, Alexander C., Paul, Suranjan K., Pavošević, Fabijan, Pei, Zheng, Prager, Stefan, Proynov, Emil I., Rák, Ádám, Ramos-Cordoba, Eloy, Rana, Bhaskar, Rask, Alan E., Rettig, Adam, Richard, Ryan M., Rob, Fazle, Rossomme, Elliot, Scheele, Tarek, Scheurer, Maximilian, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Small, David W., Stein, Christopher J., Su, Yu-Chuan, Sundstrom, Eric J., Tao, Zhen, Thirman, Jonathan, Tornai, Gábor J., Tsuchimochi, Takashi, Tubman, Norm M., Veccham, Srimukh Prasad, Vydrov, Oleg, Wenzel, Jan, Witte, Jon, Yamada, Atsushi, Yao, Kun, Yeganeh, Sina, Yost, Shane R., Zech, Alexander, Zhang, Igor Ying, Zhang, Xing, Zhang, Yu, Zuev, Dmitry, Aspuru-Guzik, Alán, Bell, Alexis T., Besley, Nicholas A., Bravaya, Ksenia B., Brooks, Bernard R., Casanova, David, Chai, Jeng-Da, Coriani, Sonia, Cramer, Christopher J., Cserey, György, DePrince, A. Eugene, DiStasio, Robert A., Dreuw, Andreas, Dunietz, Barry D., Furlani, Thomas R., Goddard, William A., Hammes-Schiffer, Sharon, Head-Gordon, Teresa, Hehre, Warren J., Hsu, Chao-Ping, Jagau, Thomas-C, Jung, Yousung, Klamt, Andreas, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Mayhall, Nicholas J., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Rassolov, Vitaly A., Shao, Yihan, Slipchenko, Lyudmila V., Stauch, Tim, Steele, Ryan P., Subotnik, Joseph E., Thom, Alex J. W., Tkatchenko, Alexandre, Truhlar, Donald G., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Woodcock, H. Lee, Zimmerman, Paul M., Faraji, Shirin, Gill, Peter M. W., Head-Gordon, Martin, Herbert, John M., and Krylov, Anna I.

Abstract

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design.

Published
2021

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

Author

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

Published
2014
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13. Software for the frontiers of quantum chemistry : An overview of developments in the Q-Chem 5 package

Author

Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F., Coons, Marc P., Dempwolff, Adrian L., Gan, Zhengting, Hait, Diptarka, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Lao, Ka Un, Levine, Daniel S., Liu, Jie, McKenzie, Simon C., Morrison, Adrian F., Nanda, Kaushik D., Plasser, Felix, Rehn, Dirk R., Vidal, Marta L., You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J., Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A., Berquist, Eric J., Burton, Hugh G. A., Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D., Closser, Kristina D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E., Gulania, Sahil, Gunina, Anastasia O., Hanson-Heine, Magnus W. D., Harbach, Phillip H. P., Hauser, Andreas, Herbst, Michael F., Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C., Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C., Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M., Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V., Lefrancois, Daniel, Lehtola, Susi, Li, Run R., Li, Yi-Pei, Liang, Jiashu, Liebenthal, Marcus, Lin, Hung-Hsuan, Lin, You-Sheng, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Luenser, Arne, Manjanath, Aaditya, Manohar, Prashant, Mansoor, Erum, Manzer, Sam F., Mao, Shan-Ping, Marenich, Aleksandr V., Markovich, Thomas, Mason, Stephen, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Jan-Michael, Mewes, Stefanie A., Morgante, Pierpaolo, Mullinax, J. Wayne, Oosterbaan, Katherine J., Paran, Garrette, Paul, Alexander C., Paul, Suranjan K., Pavošević, Fabijan, Pei, Zheng, Prager, Stefan, Proynov, Emil I., Rák, Ádám, Ramos-Cordoba, Eloy, Rana, Bhaskar, Rask, Alan E., Rettig, Adam, Richard, Ryan M., Rob, Fazle, Rossomme, Elliot, Scheele, Tarek, Scheurer, Maximilian, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Small, David W., Stein, Christopher J., Su, Yu-Chuan, Sundstrom, Eric J., Tao, Zhen, Thirman, Jonathan, Tornai, Gábor J., Tsuchimochi, Takashi, Tubman, Norm M., Veccham, Srimukh Prasad, Vydrov, Oleg, Wenzel, Jan, Witte, Jon, Yamada, Atsushi, Yao, Kun, Yeganeh, Sina, Yost, Shane R., Zech, Alexander, Zhang, Igor Ying, Zhang, Xing, Zhang, Yu, Zuev, Dmitry, Aspuru-Guzik, Alán, Bell, Alexis T., Besley, Nicholas A., Bravaya, Ksenia B., Brooks, Bernard R., Casanova, David, Chai, Jeng-Da, Coriani, Sonia, Cramer, Christopher J., Cserey, György, DePrince, A. Eugene, DiStasio, Robert A., Dreuw, Andreas, Dunietz, Barry D., Furlani, Thomas R., Goddard, William A., Hammes-Schiffer, Sharon, Head-Gordon, Teresa, Hehre, Warren J., Hsu, Chao-Ping, Jagau, Thomas-C., Jung, Yousung, Klamt, Andreas, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Mayhall, Nicholas J., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Rassolov, Vitaly A., Shao, Yihan, Slipchenko, Lyudmila V., Stauch, Tim, Steele, Ryan P., Subotnik, Joseph E., Thom, Alex J. W., Tkatchenko, Alexandre, Truhlar, Donald G., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Woodcock, H. Lee, Zimmerman, Paul M., Faraji, Shirin, Gill, Peter M. W., Head-Gordon, Martin, Herbert, John M., and Krylov, Anna I.

Subjects
3. Good health
Abstract

The journal of chemical physics 155(8), 084801 (2021). doi:10.1063/5.0055522, Published by American Institute of Physics, Melville, NY

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