Advances in methods and algorithms in a modern quantum chemistry program package

Yihan Shao; Laszlo Fusti Molnar; Yousung Jung; Jörg Kussmann; Christian Ochsenfeld; Shawn T. Brown; Andrew T.B. Gilbert; Lyudmila V. Slipchenko; Sergey V. Levchenko; Darragh P. O’Neill; Robert A. DiStasio; Rohini C. Lochan; Tao Wang; Gregory J.O. Beran; Nicholas A. Besley; John M. Herbert; Ching Yeh Lin; Troy Van Voorhis; Siu Hung Chien; Alex Sodt; Ryan P. Steele; Vitaly A. Rassolov; Paul E. Maslen; Prakashan P. Korambath; Ross D. Adamson; Brian Austin; Jon Baker; Edward F.C. Byrd; Holger Dachsel; Robert J. Doerksen; Andreas Dreuw; Barry D. Dunietz; Anthony D. Dutoi; Thomas R. Furlani; Steven R. Gwaltney; Andreas Heyden; So Hirata; Chao Ping Hsu; Gary Kedziora; Rustam Z. Khalliulin; Phil Klunzinger; Aaron M. Lee; Michael S. Lee; Wan Zhen Liang; Itay Lotan; Nikhil Nair; Baron Peters; Emil I. Proynov; Piotr A. Pieniazek; Young Min Rhee; Jim Ritchie; Edina Rosta; C. David Sherrill; Andrew C. Simmonett; Joseph E. Subotnik; H. Lee Woodcock; Weimin Zhang; Alexis T. Bell; Arup K. Chakraborty; Daniel M. Chipman; Frerich J. Keil; Arieh Warshel; Warren J. Hehre; Henry F. Schaefer; Jing Kong; Anna I. Krylov; Peter M.W. Gill; Martin Head-Gordon

doi:10.1039/b517914a

Advances in methods and algorithms in a modern quantum chemistry program package

Yihan Shao, Laszlo Fusti Molnar, Yousung Jung, Jörg Kussmann, Christian Ochsenfeld, Shawn T. Brown, Andrew T.B. Gilbert, Lyudmila V. Slipchenko, Sergey V. Levchenko, Darragh P. O’Neill, Robert A. DiStasio, Rohini C. Lochan, Tao Wang, Gregory J.O. Beran, Nicholas A. Besley, John M. Herbert, Ching Yeh Lin, Troy Van Voorhis, Siu Hung Chien, Alex SodtRyan P. Steele, Vitaly A. Rassolov, Paul E. Maslen, Prakashan P. Korambath, Ross D. Adamson, Brian Austin, Jon Baker, Edward F.C. Byrd, Holger Dachsel, Robert J. Doerksen, Andreas Dreuw, Barry D. Dunietz, Anthony D. Dutoi, Thomas R. Furlani, Steven R. Gwaltney, Andreas Heyden, So Hirata, Chao Ping Hsu, Gary Kedziora, Rustam Z. Khalliulin, Phil Klunzinger, Aaron M. Lee, Michael S. Lee, Wan Zhen Liang, Itay Lotan, Nikhil Nair, Baron Peters, Emil I. Proynov, Piotr A. Pieniazek, Young Min Rhee, Jim Ritchie, Edina Rosta, C. David Sherrill, Andrew C. Simmonett, Joseph E. Subotnik, H. Lee Woodcock, Weimin Zhang, Alexis T. Bell, Arup K. Chakraborty, Daniel M. Chipman, Frerich J. Keil, Arieh Warshel, Warren J. Hehre, Henry F. Schaefer, Jing Kong, Anna I. Krylov, Peter M.W. Gill, Martin Head-Gordon^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

2603 Citations (Scopus)

Abstract

Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.

Original language	English
Pages (from-to)	3172-3191
Number of pages	20
Journal	Physical Chemistry Chemical Physics
Volume	8
Issue number	27
DOIs	https://doi.org/10.1039/b517914a
Publication status	Published - 4 Jul 2006
Externally published	Yes

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Shao, Y., Molnar, L. F., Jung, Y., Kussmann, J., Ochsenfeld, C., Brown, S. T., Gilbert, A. T. B., Slipchenko, L. V., Levchenko, S. V., O’Neill, D. P., DiStasio, R. A., Lochan, R. C., Wang, T., Beran, G. J. O., Besley, N. A., Herbert, J. M., Yeh Lin, C., Van Voorhis, T., Hung Chien, S., ... Head-Gordon, M. (2006). Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics, 8(27), 3172-3191. https://doi.org/10.1039/b517914a

@article{d33aaecad6c04f30b5c8880bfd2fcc2d,

title = "Advances in methods and algorithms in a modern quantum chemistry program package",

abstract = "Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.",

author = "Yihan Shao and Molnar, {Laszlo Fusti} and Yousung Jung and J{\"o}rg Kussmann and Christian Ochsenfeld and Brown, {Shawn T.} and Gilbert, {Andrew T.B.} and Slipchenko, {Lyudmila V.} and Levchenko, {Sergey V.} and O{\textquoteright}Neill, {Darragh P.} and DiStasio, {Robert A.} and Lochan, {Rohini C.} and Tao Wang and Beran, {Gregory J.O.} and Besley, {Nicholas A.} and Herbert, {John M.} and {Yeh Lin}, Ching and {Van Voorhis}, Troy and {Hung Chien}, Siu and Alex Sodt and Steele, {Ryan P.} and Rassolov, {Vitaly A.} and Maslen, {Paul E.} and Korambath, {Prakashan P.} and Adamson, {Ross D.} and Brian Austin and Jon Baker and Byrd, {Edward F.C.} and Holger Dachsel and Doerksen, {Robert J.} and Andreas Dreuw and Dunietz, {Barry D.} and Dutoi, {Anthony D.} and Furlani, {Thomas R.} and Gwaltney, {Steven R.} and Andreas Heyden and So Hirata and Hsu, {Chao Ping} and Gary Kedziora and Khalliulin, {Rustam Z.} and Phil Klunzinger and Lee, {Aaron M.} and Lee, {Michael S.} and Liang, {Wan Zhen} and Itay Lotan and Nikhil Nair and Baron Peters and Proynov, {Emil I.} and Pieniazek, {Piotr A.} and {Min Rhee}, Young and Jim Ritchie and Edina Rosta and {David Sherrill}, C. and Simmonett, {Andrew C.} and Subotnik, {Joseph E.} and {Lee Woodcock}, H. and Weimin Zhang and Bell, {Alexis T.} and Chakraborty, {Arup K.} and Chipman, {Daniel M.} and Keil, {Frerich J.} and Arieh Warshel and Hehre, {Warren J.} and Schaefer, {Henry F.} and Jing Kong and Krylov, {Anna I.} and Gill, {Peter M.W.} and Martin Head-Gordon",

year = "2006",

month = jul,

day = "4",

doi = "10.1039/b517914a",

language = "English",

volume = "8",

pages = "3172--3191",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "27",

}

Shao, Y, Molnar, LF, Jung, Y, Kussmann, J, Ochsenfeld, C, Brown, ST, Gilbert, ATB, Slipchenko, LV, Levchenko, SV, O’Neill, DP, DiStasio, RA, Lochan, RC, Wang, T, Beran, GJO, Besley, NA, Herbert, JM, Yeh Lin, C, Van Voorhis, T, Hung Chien, S, Sodt, A, Steele, RP, Rassolov, VA, Maslen, PE, Korambath, PP, Adamson, RD, Austin, B, Baker, J, Byrd, EFC, Dachsel, H, Doerksen, RJ, Dreuw, A, Dunietz, BD, Dutoi, AD, Furlani, TR, Gwaltney, SR, Heyden, A, Hirata, S, Hsu, CP, Kedziora, G, Khalliulin, RZ, Klunzinger, P, Lee, AM, Lee, MS, Liang, WZ, Lotan, I, Nair, N, Peters, B, Proynov, EI, Pieniazek, PA, Min Rhee, Y, Ritchie, J, Rosta, E, David Sherrill, C, Simmonett, AC, Subotnik, JE, Lee Woodcock, H, Zhang, W, Bell, AT, Chakraborty, AK, Chipman, DM, Keil, FJ, Warshel, A, Hehre, WJ, Schaefer, HF, Kong, J, Krylov, AI, Gill, PMW & Head-Gordon, M 2006, 'Advances in methods and algorithms in a modern quantum chemistry program package', Physical Chemistry Chemical Physics, vol. 8, no. 27, pp. 3172-3191. https://doi.org/10.1039/b517914a

TY - JOUR

T1 - Advances in methods and algorithms in a modern quantum chemistry program package

AU - Shao, Yihan

AU - Molnar, Laszlo Fusti

AU - Jung, Yousung

AU - Kussmann, Jörg

AU - Ochsenfeld, Christian

AU - Brown, Shawn T.

AU - Gilbert, Andrew T.B.

AU - Slipchenko, Lyudmila V.

AU - Levchenko, Sergey V.

AU - O’Neill, Darragh P.

AU - DiStasio, Robert A.

AU - Lochan, Rohini C.

AU - Wang, Tao

AU - Beran, Gregory J.O.

AU - Besley, Nicholas A.

AU - Herbert, John M.

AU - Yeh Lin, Ching

AU - Van Voorhis, Troy

AU - Hung Chien, Siu

AU - Sodt, Alex

AU - Steele, Ryan P.

AU - Rassolov, Vitaly A.

AU - Maslen, Paul E.

AU - Korambath, Prakashan P.

AU - Adamson, Ross D.

AU - Austin, Brian

AU - Baker, Jon

AU - Byrd, Edward F.C.

AU - Dachsel, Holger

AU - Doerksen, Robert J.

AU - Dreuw, Andreas

AU - Dunietz, Barry D.

AU - Dutoi, Anthony D.

AU - Furlani, Thomas R.

AU - Gwaltney, Steven R.

AU - Heyden, Andreas

AU - Hirata, So

AU - Hsu, Chao Ping

AU - Kedziora, Gary

AU - Khalliulin, Rustam Z.

AU - Klunzinger, Phil

AU - Lee, Aaron M.

AU - Lee, Michael S.

AU - Liang, Wan Zhen

AU - Lotan, Itay

AU - Nair, Nikhil

AU - Peters, Baron

AU - Proynov, Emil I.

AU - Pieniazek, Piotr A.

AU - Min Rhee, Young

AU - Ritchie, Jim

AU - Rosta, Edina

AU - David Sherrill, C.

AU - Simmonett, Andrew C.

AU - Subotnik, Joseph E.

AU - Lee Woodcock, H.

AU - Zhang, Weimin

AU - Bell, Alexis T.

AU - Chakraborty, Arup K.

AU - Chipman, Daniel M.

AU - Keil, Frerich J.

AU - Warshel, Arieh

AU - Hehre, Warren J.

AU - Schaefer, Henry F.

AU - Kong, Jing

AU - Krylov, Anna I.

AU - Gill, Peter M.W.

AU - Head-Gordon, Martin

PY - 2006/7/4

Y1 - 2006/7/4

N2 - Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.

AB - Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.

UR - http://www.scopus.com/inward/record.url?scp=33746563448&partnerID=8YFLogxK

U2 - 10.1039/b517914a

DO - 10.1039/b517914a

M3 - Article

SN - 1463-9076

VL - 8

SP - 3172

EP - 3191

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 27

ER -

Advances in methods and algorithms in a modern quantum chemistry program package

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