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

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

doi:10.1080/00268976.2014.952696

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

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

Institut für Experimentalphysik (5110)

Publikation: Beitrag in einer Fachzeitschrift › Artikel › Begutachtung

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.

Originalsprache	englisch
Seiten (von - bis)	184-215
Seitenumfang	32
Fachzeitschrift	Molecular Physics
Jahrgang	113
Ausgabenummer	2
DOIs	https://doi.org/10.1080/00268976.2014.952696
Publikationsstatus	Veröffentlicht - 2015

Fields of Expertise

Advanced Materials Science

Zugriff auf Dokument

10.1080/00268976.2014.952696

http://dx.doi.org/10.1080/00268976.2014.952696

Dieses zitieren

Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kussmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., Ghosh, D., Goldey, M., Horn, P. R., Jacobson, L. D., Kaliman, I., Khaliullin, R. Z., Kuś, T., Landau, A., Liu, J., ... DiStasio Jr., R. A. (2015). Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Molecular Physics, 113(2), 184-215. https://doi.org/10.1080/00268976.2014.952696

Shao, Y, Gan, Z, Epifanovsky, E, Gilbert, ATB, Wormit, M, Kussmann, J, Lange, AW, Behn, A, Deng, J, Feng, X, Ghosh, D, Goldey, M, Horn, PR, Jacobson, LD, Kaliman, I, Khaliullin, RZ, Kuś, T, Landau, A, Liu, J, Proynov, EI, Rhee, YM, Richard, RM, Rohrdanz, MA, Steele, RP, Sundstrom, EJ, III, HLW, Zimmerman, PM, Zuev, D, Albrecht, B, Alguire, E, Austin, B, Beran, GJO, Bernard, YA, Berquist, E, Brandhorst, K, Bravaya, KB, Brown, ST, Casanova, D, Chang, C-M, Chen, Y, Chien, SH, Closser, KD, Crittenden, DL, Diedenhofen, M, Do, H, Dutoi, AD, Edgar, RG, Fatehi, S, Fusti-Molnar, L, Ghysels, A, Golubeva-Zadorozhnaya, A, Gomes, J, Hanson-Heine, MWD, Harbach, PHP, Hauser, A, Hohenstein, EG, Holden, ZC, Jagau, T-C, Ji, H, Kaduk, B, Khistyaev, K, Kim, J, Kim, J, King, RA, Klunzinger, P, Kosenkov, D, Kowalczyk, T, Krauter, CM, Lao, KU, Laurent, AD, Lawler, KV, Levchenko, SV, Lin, CY, Liu, F, Livshits, E, Lochan, RC, Luenser, A, Manohar, P, Manzer, SF, Mao, S-P, Mardirossian, N, Marenich, AV, Maurer, SA, Mayhall, NJ, Neuscamman, E, Oana, CM, Olivares-Amaya, R, O’Neill, DP, Parkhill, JA, Perrine, TM, Peverati, R, Prociuk, A, Rehn, DR, Rosta, E, Russ, NJ, Sharada, SM, Sharma, S, Small, DW, Sodt, A, Stein, T, Stück, D, Su, Y-C, Thom, AJW, Tsuchimochi, T, Vanovschi, V, Vogt, L, Vydrov, O, Wang, T, Watson, MA, Wenzel, J, White, A, Williams, CF, Yang, J, Yeganeh, S, Yost, SR, You, Z-Q, Zhang, IY, Zhang, X, Zhao, Y, Brooks, BR, Chan, GKL, Chipman, DM, Cramer, CJ, III, WAG, Gordon, MS, Hehre, WJ, Klamt, A, III, HFS, Schmidt, MW, Sherrill, CD, Truhlar, DG, Warshel, A, Xu, X, Aspuru-Guzik, A, Baer, R, Bell, AT, Besley, NA, Chai, J-D, Dreuw, A, Dunietz, BD, Furlani, TR, Gwaltney, SR, Hsu, C-P, Jung, Y, Kong, J, Lambrecht, DS, Liang, W, Ochsenfeld, C, Rassolov, VA, Slipchenko, LV, Subotnik, JE, Voorhis, TV, Herbert, JM, Krylov, AI, Gill, PMW, Head-Gordon, M & DiStasio Jr., RA 2015, 'Advances in molecular quantum chemistry contained in the Q-Chem 4 program package', Molecular Physics, Jg. 113, Nr. 2, S. 184-215. https://doi.org/10.1080/00268976.2014.952696

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title = "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package",

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 M{\o}ller–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.",

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

year = "2015",

doi = "10.1080/00268976.2014.952696",

language = "English",

volume = "113",

pages = "184--215",

journal = "Molecular Physics",

issn = "0026-8976",

publisher = "Taylor & Francis Group",

number = "2",

}

TY - JOUR

T1 - Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

AU - Shao, Yihan

AU - Gan, Zhengting

AU - Epifanovsky, Evgeny

AU - Gilbert, Andrew T.B.

AU - Wormit, Michael

AU - Kussmann, Joerg

AU - Lange, Adrian W.

AU - Behn, Andrew

AU - Deng, Jia

AU - Feng, Xintian

AU - Ghosh, Debashree

AU - Goldey, Matthew

AU - Horn, Paul R.

AU - Jacobson, Leif D.

AU - Kaliman, Ilya

AU - Khaliullin, Rustam Z.

AU - Kuś, Tomasz

AU - Landau, Arie

AU - Liu, Jie

AU - Proynov, Emil I.

AU - Rhee, Young Min

AU - Richard, Ryan M.

AU - Rohrdanz, Mary A.

AU - Steele, Ryan P.

AU - Sundstrom, Eric J.

AU - III, H. Lee Woodcock

AU - Zimmerman, Paul M.

AU - Zuev, Dmitry

AU - Albrecht, Ben

AU - Alguire, Ethan

AU - Austin, Brian

AU - Beran, Gregory J. O.

AU - Bernard, Yves A.

AU - Berquist, Eric

AU - Brandhorst, Kai

AU - Bravaya, Ksenia B.

AU - Brown, Shawn T.

AU - Casanova, David

AU - Chang, Chun-Min

AU - Chen, Yunqing

AU - Chien, Siu Hung

AU - Closser, Kristina D.

AU - Crittenden, Deborah L.

AU - Diedenhofen, Michael

AU - Do, Hainam

AU - Dutoi, Anthony D.

AU - Edgar, Richard G.

AU - Fatehi, Shervin

AU - Fusti-Molnar, Laszlo

AU - Ghysels, An

AU - Golubeva-Zadorozhnaya, Anna

AU - Gomes, Joseph

AU - Hanson-Heine, Magnus W.D.

AU - Harbach, Philipp H.P.

AU - Hauser, Andreas

AU - Hohenstein, Edward G.

AU - Holden, Zachary C.

AU - Jagau, Thomas-C.

AU - Ji, Hyunjun

AU - Kaduk, Benjamin

AU - Khistyaev, Kirill

AU - Kim, Jaehoon

AU - Kim, Jihan

AU - King, Rollin A.

AU - Klunzinger, Phil

AU - Kosenkov, Dmytro

AU - Kowalczyk, Tim

AU - Krauter, Caroline M.

AU - Lao, Ka Un

AU - Laurent, Adèle D.

AU - Lawler, Keith V.

AU - Levchenko, Sergey V.

AU - Lin, Ching Yeh

AU - Liu, Fenglai

AU - Livshits, Ester

AU - Lochan, Rohini C.

AU - Luenser, Arne

AU - Manohar, Prashant

AU - Manzer, Samuel F.

AU - Mao, Shan-Ping

AU - Mardirossian, Narbe

AU - Marenich, Aleksandr V.

AU - Maurer, Simon A.

AU - Mayhall, Nicholas J.

AU - Neuscamman, Eric

AU - Oana, C. Melania

AU - Olivares-Amaya, Roberto

AU - O’Neill, Darragh P.

AU - Parkhill, John A.

AU - Perrine, Trilisa M.

AU - Peverati, Roberto

AU - Prociuk, Alexander

AU - Rehn, Dirk R.

AU - Rosta, Edina

AU - Russ, Nicholas J.

AU - Sharada, Shaama M.

AU - Sharma, Sandeep

AU - Small, David W.

AU - Sodt, Alexander

AU - Stein, Tamar

AU - Stück, David

AU - Su, Yu-Chuan

AU - Thom, Alex J.W.

AU - Tsuchimochi, Takashi

AU - Vanovschi, Vitalii

AU - Vogt, Leslie

AU - Vydrov, Oleg

AU - Wang, Tao

AU - Watson, Mark A.

AU - Wenzel, Jan

AU - White, Alec

AU - Williams, Christopher F.

AU - Yang, Jun

AU - Yeganeh, Sina

AU - Yost, Shane R.

AU - You, Zhi-Qiang

AU - Zhang, Igor Ying

AU - Zhang, Xing

AU - Zhao, Yan

AU - Brooks, Bernard R.

AU - Chan, Garnet K.L.

AU - Chipman, Daniel M.

AU - Cramer, Christopher J.

AU - III, William A. Goddard

AU - Gordon, Mark S.

AU - Hehre, Warren J.

AU - Klamt, Andreas

AU - III, Henry F. Schaefer

AU - Schmidt, Michael W.

AU - Sherrill, C. David

AU - Truhlar, Donald G.

AU - Warshel, Arieh

AU - Xu, Xin

AU - Aspuru-Guzik, Alán

AU - Baer, Roi

AU - Bell, Alexis T.

AU - Besley, Nicholas A.

AU - Chai, Jeng-Da

AU - Dreuw, Andreas

AU - Dunietz, Barry D.

AU - Furlani, Thomas R.

AU - Gwaltney, Steven R.

AU - Hsu, Chao-Ping

AU - Jung, Yousung

AU - Kong, Jing

AU - Lambrecht, Daniel S.

AU - Liang, WanZhen

AU - Ochsenfeld, Christian

AU - Rassolov, Vitaly A.

AU - Slipchenko, Lyudmila V.

AU - Subotnik, Joseph E.

AU - Voorhis, Troy Van

AU - Herbert, John M.

AU - Krylov, Anna I.

AU - Gill, Peter M.W.

AU - Head-Gordon, Martin

AU - DiStasio Jr., Robert A.

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

U2 - 10.1080/00268976.2014.952696

DO - 10.1080/00268976.2014.952696

M3 - Article

VL - 113

SP - 184

EP - 215

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 2

ER -