Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package

Jing Kong; Christopher A. White; Anna I. Krylov; David Sherrill; Ross D. Adamson; Thomas R. Furlani; Michael S. Lee; Aaron M. Lee; Steven R. Gwaltney; Terry R. Adams; Christian Ochsenfeld; Andrew T.B. Gilbert; Gary S. Kedziora; Vitaly A. Rassolov; David R. Maurice; Nikhil Nair; Yihan Shao; Nicholas A. Besley; Paul E. Maslen; Jeremy P. Dombroski; Holger Daschel; Weimin Zhang; Prakashan P. Korambath; Jon Baker; Edward F.C. Byrd; Troy Van Voorhis; Manabu Oumi; S. O. Hirata; Chao Ping Hsu; Naoto Ishikawa; Jan Florian; Arieh Warshel; Benny G. Johnson; Peter M.W. Gill; Martin Head-Gordon; John A. Pople

doi:10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W

Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package

Jing Kong
, Christopher A. White
, Anna I. Krylov
, David Sherrill
, Ross D. Adamson
, Thomas R. Furlani
, Michael S. Lee
, Aaron M. Lee
, Steven R. Gwaltney
, Terry R. Adams
, Christian Ochsenfeld
, Andrew T.B. Gilbert
, Gary S. Kedziora
, Vitaly A. Rassolov
, David R. Maurice
, Nikhil Nair
, Yihan Shao
, Nicholas A. Besley
, Paul E. Maslen
, Jeremy P. Dombroski

Holger Daschel, Weimin Zhang, Prakashan P. Korambath, Jon Baker, Edward F.C. Byrd, Troy Van Voorhis, Manabu Oumi, S. O. Hirata, Chao Ping Hsu, Naoto Ishikawa, Jan Florian, Arieh Warshel, Benny G. Johnson, Peter M.W. Gill, Martin Head-Gordon, John A. Pople

Center for Computational Research

Q-Chem, Inc.
University of California at Berkeley
Nokia
University of Southern California
Georgia Institute of Technology
University of Cambridge
Hewlett Packard Enterprise
Johannes Gutenberg University Mainz
University of Nottingham
Northwestern University
APAM, Inc.
Rutgers - The State University of New Jersey, Camden
Plant and Food Research, New Zealand
University of Arkansas, Fayetteville
Institute of Science Tokyo

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

646 Scopus citations

Original language	English
Pages (from-to)	1532-1548
Number of pages	17
Journal	Journal of Computational Chemistry
Volume	21
Issue number	16
DOIs	https://doi.org/10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W
State	Published - Dec 2000

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10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W

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Kong, J., White, C. A., Krylov, A. I., Sherrill, D., Adamson, R. D., Furlani, T. R., Lee, M. S., Lee, A. M., Gwaltney, S. R., Adams, T. R., Ochsenfeld, C., Gilbert, A. T. B., Kedziora, G. S., Rassolov, V. A., Maurice, D. R., Nair, N., Shao, Y., Besley, N. A., Maslen, P. E., ... Pople, J. A. (2000). Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package. Journal of Computational Chemistry, 21(16), 1532-1548. https://doi.org/10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W

@article{a5bb5670fc9e4a5582e014a3864a3811,

title = "Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package",

author = "Jing Kong and White, \{Christopher A.\} and Krylov, \{Anna I.\} and David Sherrill and Adamson, \{Ross D.\} and Furlani, \{Thomas R.\} and Lee, \{Michael S.\} and Lee, \{Aaron M.\} and Gwaltney, \{Steven R.\} and Adams, \{Terry R.\} and Christian Ochsenfeld and Gilbert, \{Andrew T.B.\} and Kedziora, \{Gary S.\} and Rassolov, \{Vitaly A.\} and Maurice, \{David R.\} and Nikhil Nair and Yihan Shao and Besley, \{Nicholas A.\} and Maslen, \{Paul E.\} and Dombroski, \{Jeremy P.\} and Holger Daschel and Weimin Zhang and Korambath, \{Prakashan P.\} and Jon Baker and Byrd, \{Edward F.C.\} and \{Van Voorhis\}, Troy and Manabu Oumi and Hirata, \{S. O.\} and Hsu, \{Chao Ping\} and Naoto Ishikawa and Jan Florian and Arieh Warshel and Johnson, \{Benny G.\} and Gill, \{Peter M.W.\} and Martin Head-Gordon and Pople, \{John A.\}",

year = "2000",

month = dec,

doi = "10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W",

language = "English",

volume = "21",

pages = "1532--1548",

journal = "Journal of Computational Chemistry",

issn = "0192-8651",

publisher = "John Wiley \& Sons Inc.",

number = "16",

}

Kong, J, White, CA, Krylov, AI, Sherrill, D, Adamson, RD, Furlani, TR, Lee, MS, Lee, AM, Gwaltney, SR, Adams, TR, Ochsenfeld, C, Gilbert, ATB, Kedziora, GS, Rassolov, VA, Maurice, DR, Nair, N, Shao, Y, Besley, NA, Maslen, PE, Dombroski, JP, Daschel, H, Zhang, W, Korambath, PP, Baker, J, Byrd, EFC, Van Voorhis, T, Oumi, M, Hirata, SO, Hsu, CP, Ishikawa, N, Florian, J, Warshel, A, Johnson, BG, Gill, PMW, Head-Gordon, M & Pople, JA 2000, 'Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package', Journal of Computational Chemistry, vol. 21, no. 16, pp. 1532-1548. https://doi.org/10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W

TY - JOUR

T1 - Q-Chem 2.0

T2 - A High-Performance Ab Initio Electronic Structure Program Package

AU - Kong, Jing

AU - White, Christopher A.

AU - Krylov, Anna I.

AU - Sherrill, David

AU - Adamson, Ross D.

AU - Furlani, Thomas R.

AU - Lee, Michael S.

AU - Lee, Aaron M.

AU - Gwaltney, Steven R.

AU - Adams, Terry R.

AU - Ochsenfeld, Christian

AU - Gilbert, Andrew T.B.

AU - Kedziora, Gary S.

AU - Rassolov, Vitaly A.

AU - Maurice, David R.

AU - Nair, Nikhil

AU - Shao, Yihan

AU - Besley, Nicholas A.

AU - Maslen, Paul E.

AU - Dombroski, Jeremy P.

AU - Daschel, Holger

AU - Zhang, Weimin

AU - Korambath, Prakashan P.

AU - Baker, Jon

AU - Byrd, Edward F.C.

AU - Van Voorhis, Troy

AU - Oumi, Manabu

AU - Hirata, S. O.

AU - Hsu, Chao Ping

AU - Ishikawa, Naoto

AU - Florian, Jan

AU - Warshel, Arieh

AU - Johnson, Benny G.

AU - Gill, Peter M.W.

AU - Head-Gordon, Martin

AU - Pople, John A.

PY - 2000/12

Y1 - 2000/12

UR - https://www.scopus.com/pages/publications/0001414996

U2 - 10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W

DO - 10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W

M3 - Article

AN - SCOPUS:0001414996

SN - 0192-8651

VL - 21

SP - 1532

EP - 1548

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 16

ER -

Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package

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