Journal ArticleDOI
Ab initio total atomization energies of small molecules — towards the basis set limit
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In this paper, the authors used correlation consistent basis sets of up to [7s6p5d4f3g2h] quality, including core correlation, to calculate the total atomization energies of polyatomic molecules.About:
This article is published in Chemical Physics Letters.The article was published on 1996-09-13. It has received 706 citations till now. The article focuses on the topics: Quantum chemistry composite methods & Ab initio.read more
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Basis-set convergence of correlated calculations on water
TL;DR: In this paper, the basis-set convergence of the electronic correlation energy in the water molecule is investigated at the second-order Mo/ller-Plesset level and at the coupled-cluster singles-and-doubles level with and without perturbative triples corrections applied.
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Basis-set convergence in correlated calculations on Ne, N2, and H2O
Asger Halkier,Trygve Helgaker,Poul Jørgensen,Wim Klopper,Henrik Koch,Jeppe Olsen,Angela K. Wilson +6 more
TL;DR: In this article, the correlation-consistent polarized valence and core-valence basis sets up to sextuple zeta quality are employed to compute the correlation energies of Ne, N2, and H2O at fixed experimental geometries at the levels of second-order perturbation theory (MP2) and coupled cluster theory with singles and doubles excitations (CCSD) with a perturbative triples correction (T)).
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Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe
TL;DR: In this article, the SDB-cc-pVQZ pseudopotential basis set was optimized for use with the large core (valence-electrons only) Stuttgart-Dresden-Bonn relativistic pseudopotentials.
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The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data
TL;DR: In this article, a high quality ab initio potential energy surface (PES) and dipole moment function (DPM) for water has been determined and an adjusted PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base with J⩽5 for H216O.
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Towards standard methods for benchmark quality ab initio thermochemistry :w1 and w2 theory
TL;DR: In this article, two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation (ΔHf∘) of first and second-row compounds to very high accuracy are presented.
References
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Handbook of Mathematical Functions
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.