About: The prediction of molecular equilibrium structures by the standard electronic wave functions

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: The prediction of molecular equilibrium structures by the standard electronic wave functions Goto Sponge NotDistinct Permalink

An Entity of Type : wikibase:Item, within Data Space : wikidata.demo.openlinksw.com associated with source document(s)

article by Trygve Ulf Helgaker et al published 15 April 1997 in Journal of Chemical Physics

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована у квітні 1997 (uk) im April 1997 veröffentlichter wissenschaftlicher Artikel (de) article by Trygve Ulf Helgaker et al published 15 April 1997 in Journal of Chemical Physics (en)
publication date	wds:Q56813615-5425767D-E49C-4F76-9EC2-1736BAA2D4C2
publication date	1997-04-15 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q56813615-B42E8AE8-AFEA-495C-A6F2-F9536A08EE01
language of work or name	English
cites work	wds:Q56813615-4D9EACA6-211F-48AB-B304-E9532ED0D703 wds:Q56813615-846ECE43-456C-49F8-AD80-35B37D527955 wds:Q56813615-924AE95A-1E1D-4113-8DBF-077D0972FA11 wds:Q56813615-9B7649C9-6F5A-4ADA-83F3-E47C1DD84A55
cites work	Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen A fifth-order perturbation comparison of electron correlation theories The anharmonic force fields of HOF and F2O Coriolis interaction and anharmonic potential function of ozone from the microwave spectra in the excited vibrational states
author name string	wds:Q56813615-4961FEBC-110A-4F88-AFF0-42974D74ECCB wds:Q56813615-54E7A5B1-E47C-4B0A-BFC5-6B8AC0BF75B0 wds:Q56813615-BFE84234-62EB-4E99-B573-410FFD657E31
author name string	Jeppe Olsen Jürgen Gauss Poul Jo/rgensen
rdfs:label	The prediction of molecular equilibrium structures by the standard electronic wave functions (en) The prediction of molecular equilibrium structures by the standard electronic wave functions (nl)
skos:prefLabel	The prediction of molecular equilibrium structures by the standard electronic wave functions (en) The prediction of molecular equilibrium structures by the standard electronic wave functions (nl)
name	The prediction of molecular equilibrium structures by the standard electronic wave functions (en) The prediction of molecular equilibrium structures by the standard electronic wave functions (nl)
author	wds:Q56813615-2B453473-C54D-4F0E-8A9E-527784490376
author	Trygve Ulf Helgaker
title	wds:Q56813615-FC2987F5-6749-4218-9DBE-8D0178F2E763
title	The prediction of molecular equilibrium structures by the standard electronic wave functions (en)
page(s)	wds:Q56813615-A5388209-8E3B-4702-B226-16F27A2ABD5D
page(s)	6430-6440
instance of	wds:Q56813615-AE9BE7A8-D156-4A71-9E05-A5C39C0AF802
instance of	scholarly article
published in	wds:Q56813615-BA7D0CE6-FA18-40F6-B5CB-827D36390940
published in	Journal of Chemical Physics
issue	wds:Q56813615-81AAF736-4586-47B7-A53A-286C635CF0F4
volume	wds:Q56813615-864B9195-B6CF-489F-952E-C83977610BC2
issue	15
volume	106
DOI	wds:Q56813615-D7DA59BB-3D84-46BF-B573-4B7A331AEB1D
DOI	http://dx.doi.org/10.1063/1.473634
DOI	10.1063/1.473634
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q56813615
is cites work of	Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase Advances in methods and algorithms in a modern quantum chemistry program package. Q-Chem 2.0: a high-performanceab initio electronic structure program package Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method XH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational-microwave investigation of 2-thiouracil as a case study Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine. A new all-round density functional based on spin states and S[sub N]2 barriers Performance of the OPBE exchange-correlation functional Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory. Analytic gradients for density cumulant functional theory: the DCFT-06 model. Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation. Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions. Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory. Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions. Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil. Parameterization of OPLS-AA force field for the conformational analysis of macrocyclic polyketides A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0. Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation. Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation. Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method Calculation of the vibrational wave function of polyatomic molecules The effect of correlation on molecular magnetizabilities and rotational g tensors The molecular electric quadrupole moment of N2 Gauge invariance of the coupled cluster oscillator strength On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br, and I) The well-tempered auxiliary-field Monte Carlo Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations The S-S Bridge: A Mixed Experimental-Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide The accuracy of molecular dipole moments in standard electronic structure calculations Focal-point conformational analysis of ethanol, propanol, and isopropanol Spin-component-scaling second-order Møller-Plesset theory and its variants for economical correlation energies: unified theoretical interpretation and use for quartet N3. Quantitative prediction of gas-phase (15)N and (31)P nuclear magnetic shielding constants. On the molecular electric quadrupole moment of C2H2 Calculated electronic transitions of the water ammonia complex Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method Alpha-ketoamides and alpha-ketocarbonyls: conformational analysis and development of all-atom OPLS force field Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures Efficient evaluation of three-center Coulomb integrals. Spectroscopic study of CHBrF(2) up to 9500 cm(-1): Vibrational analysis, integrated band intensities, and ab initio calculations Nuclear magnetic resonance shieldings of water clusters: is it possible to reach the complete basis set limit by extrapolation? Static and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method Matrix isolation and ab initio study of the hydrogen-bonded H2O2-CO complex Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies. Birefringences: A Challenge for Both Theory and Experiment Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies

Faceted Search & Find service v1.16.117 as of May 05 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3239 as of May 5 2024, on Linux (x86_64-centos_6-linux-gnu), Single-Server Edition (378 GB total memory, 188 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software