Accurate global potential energy surface for the ground state of CH2+ by extrapolation to the complete basis set limit

RSC Advances ◽

10.1039/c8ra02228c ◽

2018 ◽

Vol 8 (25) ◽

pp. 13635-13642 ◽

Author(s):

Lu Guo ◽

Hongyu Ma ◽

Lulu Zhang ◽

Yuzhi Song ◽

Yongqing Li

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ground State ◽

Energy Surface ◽

Correlation Energy ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

A full three-dimensional global potential energy surface is reported for the ground state of CH2+ by fitting accurate multireference configuration interaction energies calculated using aug-cc-pVQZ and aug-cc-pV5Z basis sets with extrapolation of the electron correlation energy to the complete basis set limit.

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Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2

Journal of Computational Chemistry ◽

10.1002/jcc.23310 ◽

2013 ◽

Vol 34 (19) ◽

pp. 1686-1696 ◽

Author(s):

Yongqing Li ◽

Jiuchuang Yuan ◽

Maodu Chen ◽

Fengcai Ma ◽

Mengtao Sun

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ground State ◽

Energy Surface ◽

Basis Set ◽

Many Body ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Accurate global potential energy surface by extrapolation to the complete basis set limit and dynamics studies for ground state of H2S−

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.04.051 ◽

2019 ◽

Vol 219 ◽

pp. 267-273 ◽

Author(s):

H.Y. Ma ◽

Q. Guo ◽

Y.Q. Li

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ground State ◽

Energy Surface ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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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 ◽

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 global adiabatic potential energy surface for the ground state of AlH2+ by extrapolation to the complete basis set limit

Molecular Physics ◽

10.1080/00268976.2019.1655599 ◽

2019 ◽

Vol 118 (7) ◽

pp. e1655599

Author(s):

S. J. Chai ◽

H. Y. Ma ◽

Y. L. Lü ◽

J. Y. Liu ◽

Y. Q. Li

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ground State ◽

Energy Surface ◽

Adiabatic Potential ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Adiabatic Potential Energy Surface ◽

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 ◽

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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Potential Energy Surface for Ground-State H2S via Scaling of the External Correlation, Comparison with Extrapolation to Complete Basis Set Limit, and Use in Reaction Dynamics

The Journal of Physical Chemistry A ◽

10.1021/jp903790h ◽

2009 ◽

Vol 113 (32) ◽

pp. 9213-9219 ◽

Author(s):

Y. Z. Song ◽

P. J. S. B. Caridade ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ground State ◽

Energy Surface ◽

Reaction Dynamics ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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The global potential energy surface of PH2 +(21A') via extrapolation to the complete basis set limit

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/1361-6455/abece4 ◽

2021 ◽

Author(s):

Yanling Lv ◽

Chengyuan Zhang ◽

Hongyu Ma ◽

Qiang Guo ◽

Yongqing Li

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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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) ◽

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 potential energy surface of H2S+(X2A″) via extrapolation to the complete basis set limit and its use in dynamics study of S+(D2)+H2(X1Σg+) reaction

The Journal of Chemical Physics ◽

10.1063/1.5046315 ◽

2018 ◽

Vol 149 (15) ◽

pp. 154303 ◽

Author(s):

Lulu Zhang ◽

Shoubao Gao ◽

Qingtian Meng ◽

Jie Pan ◽

Yuzhi Song

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Basis Set ◽

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 ◽

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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