Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit

Hee-Seung Lee; Mark E. Tuckerman

doi:10.1063/1.2718521

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit

The Journal of Chemical Physics ◽

10.1063/1.2718521 ◽

2007 ◽

Vol 126 (16) ◽

pp. 164501 ◽

Cited By ~ 177

Author(s):

Hee-Seung Lee ◽

Mark E. Tuckerman

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Liquid Water ◽

Basis Set ◽

Ab Initio Molecular Dynamics ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit ◽

Dynamical Properties

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Accurate adiabatic potential energy surface for 12A′ state of FH2 based on ab initio data extrapolated to the complete basis set limit

The European Physical Journal D ◽

10.1140/epjd/e2014-50445-3 ◽

2015 ◽

Vol 69 (1) ◽

Cited By ~ 5

Author(s):

Yong-Qing Li ◽

Yu-Zhi Song ◽

António Joaquim de Campos Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Adiabatic Potential ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Adiabatic Potential Energy Surface ◽

Complete Basis Set Limit

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Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling

The Journal of Chemical Physics ◽

10.1063/1.3237028 ◽

2009 ◽

Vol 131 (12) ◽

pp. 124128 ◽

Cited By ~ 49

Author(s):

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Curves ◽

Basis Set ◽

Nonadiabatic Coupling ◽

Covalent Interaction ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Use of the complete basis set limit for computing highly accurate ab initio dipole moments

The Journal of Chemical Physics ◽

10.1063/1.5135931 ◽

2020 ◽

Vol 152 (2) ◽

pp. 024105 ◽

Cited By ~ 3

Author(s):

Eamon K. Conway ◽

Iouli E. Gordon ◽

Oleg L. Polyansky ◽

Jonathan Tennyson

Keyword(s):

Ab Initio ◽

Dipole Moments ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

The Journal of Chemical Physics ◽

10.1063/1.5023611 ◽

2018 ◽

Vol 148 (16) ◽

pp. 164505 ◽

Cited By ~ 16

Author(s):

Lixin Zheng ◽

Mohan Chen ◽

Zhaoru Sun ◽

Hsin-Yu Ko ◽

Biswajit Santra ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Liquid Water ◽

Canonical Ensemble ◽

Ab Initio Molecular Dynamics ◽

Dynamical Properties

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Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit

The Journal of Chemical Physics ◽

10.1063/1.3103268 ◽

2009 ◽

Vol 130 (13) ◽

pp. 134317 ◽

Cited By ~ 39

Author(s):

Y. Z. Song ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ground State ◽

Energy Surface ◽

Basis Set ◽

Many Body ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Accurate Double Many-Body Expansion Potential Energy Surface for Ground-State HS2Based on ab Initio Data Extrapolated to the Complete Basis Set Limit

The Journal of Physical Chemistry A ◽

10.1021/jp201980m ◽

2011 ◽

Vol 115 (21) ◽

pp. 5274-5283 ◽

Cited By ~ 23

Author(s):

Y. Z. Song ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ground State ◽

Energy Surface ◽

Basis Set ◽

Many Body ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Accurate ab initio-based adiabatic global potential energy surface for the 22A″ state of NH2 by extrapolation to the complete basis set limit

The Journal of Chemical Physics ◽

10.1063/1.4824188 ◽

2013 ◽

Vol 139 (15) ◽

pp. 154305 ◽

Cited By ~ 23

Author(s):

Y. Q. Li ◽

F. C. Ma ◽

M. T. Sun

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Accurate ab initio-based potential energy curve and spectroscopic properties of NO(X2Π) via extrapolation to the complete basis set limit

The Journal of Atomic and Molecular Sciences ◽

10.4208/jams.080117.091717a ◽

2017 ◽

Vol 8 (2) ◽

pp. 75-83

Author(s):

Peng Song

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Curve ◽

Spectroscopic Properties ◽

Basis Set ◽

Energy Curve ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Structure of liquid water at ambient temperature fromab initiomolecular dynamics performed in the complete basis set limit

The Journal of Chemical Physics ◽

10.1063/1.2354158 ◽

2006 ◽

Vol 125 (15) ◽

pp. 154507 ◽

Cited By ~ 132

Author(s):

Hee-Seung Lee ◽

Mark E. Tuckerman

Keyword(s):

Ambient Temperature ◽

Liquid Water ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit ◽

Structure Of Liquid

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Accurate ab initio -based analytical potential energy function for S 2 (ã 1 Δ g ) via extrapolation to the complete basis set limit

Chinese Physics B ◽

10.1088/1674-1056/24/1/013101 ◽

2015 ◽

Vol 24 (1) ◽

pp. 013101 ◽

Cited By ~ 9

Author(s):

Lu-Lu Zhang ◽

Shou-Bao Gao ◽

Qing-Tian Meng ◽

Yu-Zhi Song

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Basis Set ◽

Complete Basis ◽

Analytical Potential ◽

Complete Basis Set ◽

Complete Basis Set Limit

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