Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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
(1)
,
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 Stueck
,
Yu-Chuan Su
,
Alex J. W. Thom
,
Takashi Tsuchimochi
,
Vitalii Vanovschi
,
Leslie Vogt
,
Oleg Vydrov
,
Tao Wang
(2)
,
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
(3)
,
Yan Zhao
,
Bernard R. Brooks
,
Garnet K. L. Chan
,
Daniel M. Chipman
,
Christopher J. Cramer
(4, 5)
,
William A. Goddard
,
Mark S. Gordon
,
Warren J. Hehre
,
Andreas Klamt
(6, 7)
,
Henry F. Schaefer
,
Michael W. Schmidt
,
C. David Sherrill
,
Donald G. Truhlar
(8, 9)
,
Arieh Warshel
,
Xin Xu
(10)
,
Alan Aspuru-Guzik
,
Roi Baer
,
Alexis T. Bell
,
Nicholas A. Besley
,
Jeng-Da Chai
,
Andreas Dreuw
(11)
,
Barry D. Dunietz
,
Thomas R. Furlani
,
Steven R. Gwaltney
,
Chao-Ping Hsu
,
Yousung Jung
,
Jing Kong
(12)
,
Daniel S. Lambrecht
,
Wanzhen Liang
,
Christian Ochsenfeld
(13)
,
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
(2)
,
Yihan Shao
,
Zhengting Gan
,
Evgeny Epifanovsky
,
Andrew T. B. Gilbert
,
Michael Wormit
(11)
,
Joerg Kussmann
(14)
,
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 Kus
,
Arie Landau
,
Jie Liu
(15)
,
Emil I. Proynov
,
Young Min Rhee
,
Ryan M. Richard
,
Mary A. Rohrdanz
,
Ryan P. Steele
,
Eric J. Sundstrom
,
H. Lee Woodcock
,
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
(6)
,
Robert A. Distasio
,
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 W. Hauser
,
Edward G. Hohenstein
,
Zachary C. Holden
,
Thomas-C. Jagau
,
Hyunjun Ji
,
Benjamin Kaduk
,
Kirill Khistyaev
,
Jaehoon Kim
,
Jihan Kim
(16)
,
Rollin A. King
,
Phil Klunzinger
,
Dmytro Kosenkov
,
Tim Kowalczyk
,
Caroline M. Krauter
,
Ka Un Lao
,
Adele D. Laurent
(17)
,
Keith V. Lawler
,
Sergey V. Levchenko
,
Ching Yeh Lin
1
Institut für Physikalische Chemie
2 Department of Chemistry [Berkeley]
3 China Earthquake Networks Center
4 University of Minnesota System
5 Department of Chemistry, Supercomputing Institute, and Chemical Theory Center
6 COSMOlogic GmbH & Co KG
7 Institute of Physical and Theoretical Chemistry
8 Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center
9 UMN - University of Minnesota [Twin Cities]
10 FEMTO-ST - Franche-Comté Électronique Mécanique, Thermique et Optique - Sciences et Technologies (UMR 6174)
11 Institute of Physical and Theoretical Chemistry
12 Department of Mathematics [Shanghai]
13 Chemistry
14 Eberhard Karls Universität Tübingen = Eberhard Karls University of Tuebingen
15 SSEC - Chaire Sciences des Systèmes et Défis Energétiques EDF/ECP/Supélec
16 Department of Chemical and Biomolecular Engineering
17 CEISAM - Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation
2 Department of Chemistry [Berkeley]
3 China Earthquake Networks Center
4 University of Minnesota System
5 Department of Chemistry, Supercomputing Institute, and Chemical Theory Center
6 COSMOlogic GmbH & Co KG
7 Institute of Physical and Theoretical Chemistry
8 Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center
9 UMN - University of Minnesota [Twin Cities]
10 FEMTO-ST - Franche-Comté Électronique Mécanique, Thermique et Optique - Sciences et Technologies (UMR 6174)
11 Institute of Physical and Theoretical Chemistry
12 Department of Mathematics [Shanghai]
13 Chemistry
14 Eberhard Karls Universität Tübingen = Eberhard Karls University of Tuebingen
15 SSEC - Chaire Sciences des Systèmes et Défis Energétiques EDF/ECP/Supélec
16 Department of Chemical and Biomolecular Engineering
17 CEISAM - Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation
Fenglai Liu
- Function : Author
Ester Livshits
- Function : Author
Rohini C. Lochan
- Function : Author
Arne Luenser
- Function : Author
Prashant Manohar
- Function : Author
Samuel F. Manzer
- Function : Author
Shan-Ping Mao
- Function : Author
Narbe Mardirossian
- Function : Author
Aleksandr V. Marenich
- Function : Author
Simon A. Maurer
- Function : Author
Nicholas J. Mayhall
- Function : Author
Eric Neuscamman
- Function : Author
C. Melania Oana
- Function : Author
Roberto Olivares-Amaya
- Function : Author
John A. Parkhill
- Function : Author
Trilisa M. Perrine
- Function : Author
Roberto Peverati
- Function : Author
Alexander Prociuk
- Function : Author
Dirk R. Rehn
- Function : Author
Edina Rosta
- Function : Author
- PersonId : 774012
- ORCID : 0000-0002-9823-4766
Nicholas J. Russ
- Function : Author
Shaama M. Sharada
- Function : Author
Sandeep Sharma
- Function : Author
David W. Small
- Function : Author
Alexander Sodt
- Function : Author
Tamar Stein
- Function : Author
David Stueck
- Function : Author
Yu-Chuan Su
- Function : Author
Alex J. W. Thom
- Function : Author
Takashi Tsuchimochi
- Function : Author
Vitalii Vanovschi
- Function : Author
Leslie Vogt
- Function : Author
Oleg Vydrov
- Function : Author
Tao Wang
- Function : Author
- PersonId : 802259
- ORCID : 0000-0002-4765-9377
Mark A. Watson
- Function : Author
Jan Wenzel
- Function : Author
Alec White
- Function : Author
Christopher F. Williams
- Function : Author
Jun Yang
- Function : Author
- PersonId : 758845
- ORCID : 0000-0003-4620-4976
Sina Yeganeh
- Function : Author
Shane R. Yost
- Function : Author
Zhi-Qiang You
- Function : Author
Igor Ying Zhang
- Function : Author
Xing Zhang
- Function : Author
- PersonId : 774588
- ORCID : 0000-0001-9847-2193
Yan Zhao
- Function : Author
Bernard R. Brooks
- Function : Author
Garnet K. L. Chan
- Function : Author
Daniel M. Chipman
- Function : Author
William A. Goddard
- Function : Author
Mark S. Gordon
- Function : Author
Warren J. Hehre
- Function : Author
Andreas Klamt
- Function : Author
- PersonId : 897392
Henry F. Schaefer
- Function : Author
Michael W. Schmidt
- Function : Author
C. David Sherrill
- Function : Author
Arieh Warshel
- Function : Author
Alan Aspuru-Guzik
- Function : Author
Roi Baer
- Function : Author
Alexis T. Bell
- Function : Author
Nicholas A. Besley
- Function : Author
Jeng-Da Chai
- Function : Author
Barry D. Dunietz
- Function : Author
Thomas R. Furlani
- Function : Author
Steven R. Gwaltney
- Function : Author
Chao-Ping Hsu
- Function : Author
Yousung Jung
- Function : Author
Daniel S. Lambrecht
- Function : Author
Wanzhen Liang
- Function : Author
- PersonId : 779457
- ORCID : 0000-0002-5931-2901
Vitaly A. Rassolov
- Function : Author
Lyudmila V. Slipchenko
- Function : Author
Joseph E. Subotnik
- Function : Author
Troy van Voorhis
- Function : Author
John M. Herbert
- Function : Author
Anna I. Krylov
- Function : Author
Peter M. W. Gill
- Function : Author
Martin Head-Gordon
- Function : Author
- PersonId : 763581
- ORCID : 0000-0002-4309-6669
Yihan Shao
- Function : Author
- PersonId : 779458
- ORCID : 0000-0001-9337-341X
Zhengting Gan
- Function : Author
Evgeny Epifanovsky
- Function : Author
Andrew T. B. Gilbert
- Function : Author
Joerg Kussmann
- Function : Author
- PersonId : 897305
Adrian W. Lange
- Function : Author
Andrew Behn
- Function : Author
Jia Deng
- Function : Author
Xintian Feng
- Function : Author
Debashree Ghosh
- Function : Author
Matthew Goldey
- Function : Author
Paul R. Horn
- Function : Author
Leif D. Jacobson
- Function : Author
Ilya Kaliman
- Function : Author
Rustam Z. Khaliullin
- Function : Author
Tomasz Kus
- Function : Author
Arie Landau
- Function : Author
Jie Liu
- Function : Author
- PersonId : 5685
- IdHAL : jie-liu
- ORCID : 0000-0003-0895-7598
- IdRef : 18572390X
Emil I. Proynov
- Function : Author
Young Min Rhee
- Function : Author
Ryan M. Richard
- Function : Author
Mary A. Rohrdanz
- Function : Author
Ryan P. Steele
- Function : Author
Eric J. Sundstrom
- Function : Author
H. Lee Woodcock
- Function : Author
Paul M. Zimmerman
- Function : Author
Dmitry Zuev
- Function : Author
Ben Albrecht
- Function : Author
Ethan Alguire
- Function : Author
Brian Austin
- Function : Author
Gregory J. O. Beran
- Function : Author
Yves A. Bernard
- Function : Author
Eric Berquist
- Function : Author
Kai Brandhorst
- Function : Author
Ksenia B. Bravaya
- Function : Author
Shawn T. Brown
- Function : Author
- PersonId : 779459
- ORCID : 0000-0001-6980-8372
David Casanova
- Function : Author
- PersonId : 779460
- ORCID : 0000-0002-8893-7089
Chun-Min Chang
- Function : Author
Yunqing Chen
- Function : Author
Siu Hung Chien
- Function : Author
Kristina D. Closser
- Function : Author
Deborah L. Crittenden
- Function : Author
Robert A. Distasio
- Function : Author
Hainam Do
- Function : Author
Anthony D. Dutoi
- Function : Author
Richard G. Edgar
- Function : Author
Shervin Fatehi
- Function : Author
Laszlo Fusti-Molnar
- Function : Author
An Ghysels
- Function : Author
Anna Golubeva-Zadorozhnaya
- Function : Author
Joseph Gomes
- Function : Author
Magnus W. D. Hanson-Heine
- Function : Author
Philipp H. P. Harbach
- Function : Author
Andreas W. Hauser
- Function : Author
Edward G. Hohenstein
- Function : Author
Zachary C. Holden
- Function : Author
Thomas-C. Jagau
- Function : Author
Hyunjun Ji
- Function : Author
Benjamin Kaduk
- Function : Author
Kirill Khistyaev
- Function : Author
Jaehoon Kim
- Function : Author
Rollin A. King
- Function : Author
Phil Klunzinger
- Function : Author
Dmytro Kosenkov
- Function : Author
Tim Kowalczyk
- Function : Author
Caroline M. Krauter
- Function : Author
Ka Un Lao
- Function : Author
Adele D. Laurent
- Function : Author
- PersonId : 10260
- IdHAL : adele-laurent
- ORCID : 0000-0001-9553-9014
- IdRef : 14977012X
Keith V. Lawler
- Function : Author
Sergey V. Levchenko
- Function : Author
Ching Yeh Lin
- Function : Author
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 Moller-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 Cr-2 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.