9 results on '"Paran, Garrette"'
Search Results
2. Coupled-cluster treatment of complex open-shell systems: the case of single-molecule magnets.
- Author
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Alessio, Maristella, Paran, Garrette Pauley, Utku, Cansu, Grüneis, Andreas, and Jagau, Thomas-C.
- Abstract
We investigate the reliability of two cost-effective coupled-cluster methods for computing spin-state energetics and spin-related properties of a set of open-shell transition-metal complexes. Specifically, we employ the second-order approximate coupled-cluster singles and doubles (CC2) method and projection-based embedding that combines equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) with density functional theory (DFT). The performance of CC2 and EOM-CCSD-in-DFT is assessed against EOM-CCSD. The chosen test set includes two hexaaqua transition-metal complexes containing Fe(II) and Fe(III), and a large Co(II)-based single-molecule magnet with a non-aufbau ground state. We find that CC2 describes the excited states more accurately, reproducing EOM-CCSD excitation energies within 0.05 eV. However, EOM-CCSD-in-DFT excels in describing transition orbital angular momenta and spin–orbit couplings. Moreover, for the Co(II) molecular magnet, using EOM-CCSD-in-DFT eigenstates and spin–orbit couplings, we compute spin-reversal energy barriers, as well as temperature-dependent and field-dependent magnetizations and magnetic susceptibilities that closely match experimental values within spectroscopic accuracy. These results underscore the efficiency of CC2 in computing state energies of multi-configurational, open-shell systems and highlight the utility of the more cost-efficient EOM-CCSD-in-DFT for computing spin–orbit couplings and magnetic properties of complex and large molecular magnets. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
3. On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions
- Author
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Paran, Garrette Pauley, primary, Utku, Cansu, additional, and Jagau, Thomas, additional
- Published
- 2023
- Full Text
- View/download PDF
4. On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions.
- Author
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Paran, Garrette Pauley, Utku, Cansu, and Jagau, Thomas-Christian
- Abstract
We investigate the capability of several variants of the second-order approximate coupled-cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound, and correlation-bound molecular anions. The binding energy of anions formed by electron attachment to closed-shell molecules is computed using the electron attachment variant of CC2 (EA-CC2), whereas anions with a closed-shell ground state are treated with the standard CC2 method that preserves the number of particles. We find that EA-CC2 captures the binding energies of dipole-bound radical anions quite well, whereas results for other types of non-valence anions are less reliable. We also test the performance of semi-empirical spin-scaling factors for all types of non-valence anions and observe that the spin-scaled CC2 variants generally do not provide more accurate binding energies for dipole-bound anions, while the binding energies of quadrupole-bound and correlation-bound anions are improved. As exemplary applications of EA-CC2, we investigate the dipole-bound anions of the steroids cortisol, progesterone, and testosterone. In addition, we characterize electron attachment to sym-tetracyanonaphthalene, a molecule that supports five anionic states, two of which can be interpreted as hitherto unobserved π-type quadrupole-bound states. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
5. A spin-flip variant of the second-order approximate coupled-cluster singles and doubles method
- Author
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Paran, Garrette Pauley, primary, Utku, Cansu, additional, and Jagau, Thomas-Christian, additional
- Published
- 2022
- Full Text
- View/download PDF
6. A spin-flip variant of the second-order approximate coupled-cluster singles and doubles method.
- Author
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Paran, Garrette Pauley, Utku, Cansu, and Jagau, Thomas-Christian
- Abstract
We report an implementation of a spin-flip variant of the second-order approximate coupled-cluster singles and doubles (CC2) method. The resolution-of-the-identity approximation or, alternatively, Cholesky decomposition are applied to the electron repulsion integrals. We illustrate the performance of the new method by constructing potential energy curves of H
2 and HF and by computing singlet–triplet splittings for various diradicals including some binuclear copper complexes that are of interest as molecular magnets. We find that spin-flip CC2 performs very similarly to the spin-flip variant of the algebraic diagrammatic construction scheme for the polarization propagator of second order (ADC(2)). Application to ozone shows that, depending on the reference state used, spin-flip CC2 erroneously predicts a barrierless symmetric dissociation of this molecule. A similar failure was observed in earlier work for spin-conserving CC2. In contrast, spin-flip ADC(2) and coupled-cluster singles and doubles yield qualitatively correct potential energy surfaces for ozone. [ABSTRACT FROM AUTHOR]- Published
- 2022
- Full Text
- View/download PDF
7. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
- Author
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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
- Full Text
- View/download PDF
8. 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
9. 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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