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Extrapolating to the one-electron basis-set limit in electronic structure calculations

The Journal of chemical physics, 2007-06, Vol.126 (24), p.244105-244105

Varandas, A J C

2007

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Extrapolation to the Complete Basis Set Limit without Counterpoise. The Pair Potential of Helium Revisited

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (33), p.8505-8516

Varandas, A. J. C

2010

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Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry

Annual review of physical chemistry, 2018-04, Vol.69 (1), p.177-203

Varandas, António J.C.

2018

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SNX3-retromer requires an evolutionary conserved MON2:DOPEY2:ATP9A complex to mediate Wntless sorting and Wnt secretion

Nature communications, 2018-09, Vol.9 (1), p.3737-13, Article 3737

2018

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Scale-free-modeling (harmonic) vibrational frequencies: Assessing accuracy and cost-effectiveness by CBS extrapolation

The Journal of chemical physics, 2022-11, Vol.157 (17), p.174110-174110

Varandas, A. J. C.

2022

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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, 2009-09, Vol.131 (12), p.124128-124128

Varandas, A J C

2009

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Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn–Sham Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (1), p.126-134

2020

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From six to eight Π-electron bare rings of group-XIV elements and beyond: can planarity be deciphered from the "quasi-molecules" they embed?

Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (14), p.8488-857

Varandas, A. J. C

2022

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Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (14), p.8717-873

Varandas, A. J. C

2021

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Can the quasi‐molecule concept help in deciphering planarity? The case of polycyclic aromatic hydrocarbons

International journal of quantum chemistry, 2023-02, Vol.123 (4), p.n/a

Varandas, António J. C.

2023

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The O + NO(v) Vibrational Relaxation Processes Revisited

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-06, Vol.122 (24), p.5299-5310

2018

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Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limit

International journal of quantum chemistry, 2021-05, Vol.121 (9), p.n/a

Varandas, António J. C.

2021

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Carbon Dioxide Capture and Release by Anions with Solvent-Dependent Behaviour: A Theoretical Study

Chemistry : a European journal, 2016-09, Vol.22 (39), p.14056-14063

2016

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On the stability of the elusive HO3 radical

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (34), p.15619-15623

VARANDAS, A. J. C

2011

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Quasiclassical Study of the C(3P) + NO(X2Π) and O(3P) + CN(X2Σ+) Collisional Processes on an Accurate DMBE Potential Energy Surface

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-08, Vol.123 (33), p.7195-7200

2019

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Accurate diabatization based on combined-hyperbolic-inverse-power-representation: 1,2 2A′ states of BeH2

The Journal of chemical physics, 2024-04, Vol.160 (15)

2024

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Ortho–Para Conversion for H+ + H2 Collision in Low Temperature: A Fully Close-Coupled Time-Dependent Wave Packet Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-10, Vol.128 (41), p.8833-8844

2024

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Benchmarking of Density Functionals for the Accurate Description of Thiol–Disulfide Exchange

Journal of chemical theory and computation, 2014-11, Vol.10 (11), p.4842-4856

2014

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Implications of the O + OH reaction in hydroxyl nightglow modeling

Atmospheric chemistry and physics, 2013-01, Vol.13 (1), p.1-13

2013

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Generalized Uniform Singlet- and Triplet-Pair Extrapolation of the Correlation Energy to the One Electron Basis Set Limit

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-02, Vol.112 (8), p.1841-1850

Varandas, A. J. C

2008

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Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O 2 reaction on the CHIPR potential energy surface

Physical chemistry chemical physics : PCCP, 2019-09, Vol.21 (36), p.20166-20176

2019

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Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-12, Vol.125 (50), p.10657-10666

2021

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Dynamical calculations of O(P) + OH(Π) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates

Physical chemistry chemical physics : PCCP, 2021-10, Vol.23 (38), p.21784-21796

2021

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HN2(2 A‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-04, Vol.112 (16), p.3768-3786

2008

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Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers

The European physical journal. D, Atomic, molecular, and optical physics, 2018-08, Vol.72 (8), Article 134

Varandas, António J. C.

2018

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Extrapolating to the one-electron basis-set limit in electronic structure calculations

Extrapolation to the Complete Basis Set Limit without Counterpoise. The Pair Potential of Helium Revisited

Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry

SNX3-retromer requires an evolutionary conserved MON2:DOPEY2:ATP9A complex to mediate Wntless sorting and Wnt secretion

Scale-free-modeling (harmonic) vibrational frequencies: Assessing accuracy and cost-effectiveness by CBS extrapolation

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

Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn–Sham Density Functional Theory

From six to eight Π-electron bare rings of group-XIV elements and beyond: can planarity be deciphered from the "quasi-molecules" they embed?

Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?

Can the quasi‐molecule concept help in deciphering planarity? The case of polycyclic aromatic hydrocarbons

The O + NO(v) Vibrational Relaxation Processes Revisited

Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limit

Carbon Dioxide Capture and Release by Anions with Solvent-Dependent Behaviour: A Theoretical Study

On the stability of the elusive HO3 radical

Quasiclassical Study of the C(3P) + NO(X2Π) and O(3P) + CN(X2Σ+) Collisional Processes on an Accurate DMBE Potential Energy Surface

Accurate diabatization based on combined-hyperbolic-inverse-power-representation: 1,2 2A′ states of BeH2

Ortho–Para Conversion for H+ + H2 Collision in Low Temperature: A Fully Close-Coupled Time-Dependent Wave Packet Study

Benchmarking of Density Functionals for the Accurate Description of Thiol–Disulfide Exchange

Implications of the O + OH reaction in hydroxyl nightglow modeling

Generalized Uniform Singlet- and Triplet-Pair Extrapolation of the Correlation Energy to the One Electron Basis Set Limit

Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O 2 reaction on the CHIPR potential energy surface

Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations

Dynamical calculations of O(P) + OH(Π) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates

HN2(2 A‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle

Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers

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