Semantic Scholar Open Access 2014 2643 sitasi

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

Y. Shao Zhengting Gan E. Epifanovsky A. Gilbert M. Wormit +152 lainnya

Lihat Sumber DOI

Abstrak

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.

Topik & Kata Kunci

Physics

Penulis (157)

Y. Shao

Zhengting Gan

E. Epifanovsky

A. Gilbert

M. Wormit

Joerg Kussmann

A. Lange

Andrew Behn

Jia Deng

Xintian Feng

Debashree Ghosh

Matthew B Goldey

P. Horn

Leif D Jacobson

I. Kaliman

Rustam Z. Khaliullin

T. Kus

A. Landau

Jie Liu

E. Proynov

Young Min Rhee

R. M. Richard

M. A. Rohrdanz

R. P. Steele

Eric Sundstrom

H. Woodcock

P. Zimmerman

D. Zuev

Benjamin J. Albrecht

Ethan C Alguire

Brian Austin

G. Beran

Yves A. Bernard

E. Berquist

Kai Brandhorst

K. Bravaya

Shawn T. Brown

D. Casanova

Chun-Min Chang

Yunqing Chen

S. Chien

K. D. Closser

D. Crittenden

M. Diedenhofen

R. Distasio

Hainam Do

A. Dutoi

R. Edgar

S. Fatehi

L. Fusti-Molnar

A. Ghysels

A. Golubeva-Zadorozhnaya

J. Gomes

M. W. Hanson-Heine

P. Harbach

A. Hauser

E. Hohenstein

Z. C. Holden

Thomas-C. Jagau

Hyunjun Ji

B. Kaduk

K. Khistyaev

Jaehoon Kim

Jihan Kim

R. King

P. Klunzinger

D. Kosenkov

T. Kowalczyk

C. M. Krauter

K. Lao

Adèle D. Laurent

K. Lawler

S. Levchenko

C. Lin

Fenglai Liu

Ester Livshits

R. Lochan

A. Luenser

P. Manohar

S. Manzer

Shan-Ping Mao

N. Mardirossian

A. Marenich

S. Maurer

N. Mayhall

Eric Neuscamman

C. Oana

R. Olivares-Amaya

D. O’Neill

John A. Parkhill

T. M. Perrine

R. Peverati

A. Prociuk

D. Rehn

E. Rosta

N. J. Russ

S. Sharada

Sandeep Sharma

David W. Small

A. Sodt

T. Stein

D. Stück

Yu-Chuan Su

A. Thom

T. Tsuchimochi

V. Vanovschi

Leslie Vogt

Oleg A. Vydrov

Tao Wang

M. Watson

J. Wenzel

Alec F. White

C. F. Williams

J. Yang

Sina Yeganeh

Shane R. Yost

Zhi-Qiang You

Igor Ying Zhang

Xing Zhang

Yan Zhao

B. Brooks

G. Chan

D. Chipman

C. Cramer

W. Goddard

M. Gordon

W. Hehre

A. Klamt

H. Schaefer

Michael W. Schmidt

C. Sherrill

D. Truhlar

A. Warshel

Xin Xu

Alán Aspuru-Guzik

R. Baer

A. Bell

N. Besley

Jeng-Da Chai

A. Dreuw

B. Dunietz

T. Furlani

S. Gwaltney

Chao‐Ping Hsu

Yousung Jung

Jing Kong

D. Lambrecht

W. Liang

C. Ochsenfeld

V. Rassolov

L. Slipchenko

Joseph E. Subotnik

T. Van Voorhis

J. Herbert

A. Krylov

P. Gill

M. Head‐Gordon

Format Sitasi

APA MLA BibTeX

Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A., Wormit, M., Kussmann, J. et al. (2014). Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. https://doi.org/10.1080/00268976.2014.952696

@article{shao2014, author = {Y. Shao and Zhengting Gan and E. Epifanovsky and A. Gilbert and M. Wormit and Joerg Kussmann and A. Lange and Andrew Behn and Jia Deng and Xintian Feng and Debashree Ghosh and Matthew B Goldey and P. Horn and Leif D Jacobson and I. Kaliman and Rustam Z. Khaliullin and T. Kus and A. Landau and Jie Liu and E. Proynov and Young Min Rhee and R. M. Richard and M. A. Rohrdanz and R. P. Steele and Eric Sundstrom and H. Woodcock and P. Zimmerman and D. Zuev and Benjamin J. Albrecht and Ethan C Alguire and Brian Austin and G. Beran and Yves A. Bernard and E. Berquist and Kai Brandhorst and K. Bravaya and Shawn T. Brown and D. Casanova and Chun-Min Chang and Yunqing Chen and S. Chien and K. D. Closser and D. Crittenden and M. Diedenhofen and R. Distasio and Hainam Do and A. Dutoi and R. Edgar and S. Fatehi and L. Fusti-Molnar and A. Ghysels and A. Golubeva-Zadorozhnaya and J. Gomes and M. W. Hanson-Heine and P. Harbach and A. Hauser and E. Hohenstein and Z. C. Holden and Thomas-C. Jagau and Hyunjun Ji and B. Kaduk and K. Khistyaev and Jaehoon Kim and Jihan Kim and R. King and P. Klunzinger and D. Kosenkov and T. Kowalczyk and C. M. Krauter and K. Lao and Adèle D. Laurent and K. Lawler and S. Levchenko and C. Lin and Fenglai Liu and Ester Livshits and R. Lochan and A. Luenser and P. Manohar and S. Manzer and Shan-Ping Mao and N. Mardirossian and A. Marenich and S. Maurer and N. Mayhall and Eric Neuscamman and C. Oana and R. Olivares-Amaya and D. O’Neill and John A. Parkhill and T. M. Perrine and R. Peverati and A. Prociuk and D. Rehn and E. Rosta and N. J. Russ and S. Sharada and Sandeep Sharma and David W. Small and A. Sodt and T. Stein and D. Stück and Yu-Chuan Su and A. Thom and T. Tsuchimochi and V. Vanovschi and Leslie Vogt and Oleg A. Vydrov and Tao Wang and M. Watson and J. Wenzel and Alec F. White and C. F. Williams and J. Yang and Sina Yeganeh and Shane R. Yost and Zhi-Qiang You and Igor Ying Zhang and Xing Zhang and Yan Zhao and B. Brooks and G. Chan and D. Chipman and C. Cramer and W. Goddard and M. Gordon and W. Hehre and A. Klamt and H. Schaefer and Michael W. Schmidt and C. Sherrill and D. Truhlar and A. Warshel and Xin Xu and Alán Aspuru-Guzik and R. Baer and A. Bell and N. Besley and Jeng-Da Chai and A. Dreuw and B. Dunietz and T. Furlani and S. Gwaltney and Chao‐Ping Hsu and Yousung Jung and Jing Kong and D. Lambrecht and W. Liang and C. Ochsenfeld and V. Rassolov and L. Slipchenko and Joseph E. Subotnik and T. Van Voorhis and J. Herbert and A. Krylov and P. Gill and M. Head‐Gordon}, title = {Advances in molecular quantum chemistry contained in the Q-Chem 4 program package}, year = {2014}, journal = {Semantic Scholar}, doi = {10.1080/00268976.2014.952696}, url = {https://www.semanticscholar.org/paper/810fce8c83715fa5a4591543bad9418beaf5d635}, }

Akses Cepat

Lihat di Sumber doi.org/10.1080/00268976.2014.952696

Informasi Jurnal

Tahun Terbit: 2014
Bahasa: en
Total Sitasi: 2643×
Sumber Database: Semantic Scholar
DOI: 10.1080/00268976.2014.952696
Akses: Open Access ✓