About: Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method

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About: Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method Goto Sponge NotDistinct Permalink

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rdf:type	Item
description	artículu científicu (ast) wetenschappelijk artikel (nl) наукова стаття, опублікована в липні 2003 (uk) im Juli 2003 veröffentlichter wissenschaftlicher Artikel (de) article scientifique publié en juillet 2003 (fr)
publication date	wds:Q60495054-FBD6CC08-1C02-4B8E-8EF0-AF93E8DD77A3
publication date	2003-07-22 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q60495054-BDD54C0C-CE07-431F-BED1-BFF8996A962A
language of work or name	English
cites work	wds:Q60495054-009EE598-1F30-45F2-9342-A784002C4ECC wds:Q60495054-083D7870-229D-466E-ADF7-AA8D2104419E wds:Q60495054-104AECFD-671A-4303-88BA-7480463212C1 wds:Q60495054-34577068-3B2C-457B-AF50-5CA1706CF955 wds:Q60495054-36DB5045-DB37-45DC-A6E4-E4B1CA628405 wds:Q60495054-4CB0C286-CEA7-4694-9260-6BF2B3663D54 wds:Q60495054-4F9CC139-5A50-4EE0-8DFB-979EBE991F57 wds:Q60495054-6A580AF4-5A39-49B4-8841-8F5EA06F9CC3 wds:Q60495054-7B477908-7B51-4340-9FAF-D0D3148F76DD wds:Q60495054-7F1BEACE-593A-4BC3-8A1D-9FB7D13C1F38 wds:Q60495054-9374540C-CF13-4E08-9458-5B623860C8BE wds:Q60495054-93F80431-657B-4113-B5BD-3E312FE03EB8 wds:Q60495054-9B3575EE-BA8D-4A81-B367-2FC175E3DC1F wds:Q60495054-9DEE34FF-0BB4-41BD-9D13-C06FEF20D898 wds:Q60495054-9E36EDBD-E56A-4594-B099-4F4C3CD8868B wds:Q60495054-9E79E68A-44D8-45EA-9155-B0AB2DCCF637 wds:Q60495054-AEB2A8AD-C97E-49A9-B474-B1115B625FA0 wds:Q60495054-B5BB9B42-4173-4FD1-97FD-5BFB86108F3B wds:Q60495054-CA1CF704-4201-41E8-8B7D-79A8F2464ECB wds:Q60495054-CB3D74F0-B778-46E2-8343-1C83FFCFF3E8 wds:Q60495054-D06E894B-BDD4-4D9C-9563-6316DBEF29CF wds:Q60495054-F6F6156A-B65F-4986-8A78-F5997B4A63A0 wds:Q60495054-FC028B78-7378-4316-BE77-AF07F7EE4B5B
cites work	The prediction of molecular equilibrium structures by the standard electronic wave functions Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Basis set convergence study of the atomization energy, geometry, and anharmonic force field of SO2: The importance of inner polarization functions The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study A purely ab initio spectroscopic quality quartic force field for acetylene The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations Basis set convergence in second-row compounds. The importance of core polarization functions An accurate ab initio quartic force field for ammonia An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers Molecular Hessians for large‐scale MCSCF wave functions An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules Calculation of the vibrational wave function of polyatomic molecules Basis set convergence for geometry and harmonic frequencies. Are h functions enough? On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic molecules Analytic UHF-CCSD(T) second derivatives: implementation and application to the calculation of the vibration-rotation interaction constants of NCO and NCS A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients Accurateab initioanharmonic force field and heat of formation for silane Molecular aluminium trihydride, AlH3: generation in a solid noble gas matrix and characterisation by its infrared spectrum and Ab initio calculations Translation and Rotational Symmetries of Molecular Geometrical Derivatives Ab Initio Study of the Isoelectronic Molecules BCN, BNC, and C3 Including Anharmonicity Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations The hydrides of aluminium, gallium, indium, and thallium: a re-evaluation Reactions of pulsed-laser ablated aluminum atoms with hydrogen: infrared spectra of aluminum hydride (AlH, AlH2, AlH3, and Al2H2) species
author name string	wds:Q60495054-3E0B37EC-81AD-4253-916B-BE8765BA0075 wds:Q60495054-A829F1C0-68DB-4B9E-B539-21E61C6285DA
author name string	P. R. Taylor T. A. Ruden
rdfs:label	Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method (en) Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method (nl)
skos:prefLabel	Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method (en) Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method (nl)
name	Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method (en) Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method (nl)
author	wds:Q60495054-00029361-45F4-49FA-A07C-20F0D4C69DEE
author	Trygve Ulf Helgaker
title	wds:Q60495054-D39E73DD-C7D4-4DA7-97F0-B16B6F8CD1A0
title	Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method (en)
page(s)	wds:Q60495054-1DE9E3DE-A4C5-4532-AEA1-48C860121191
page(s)	1951-1960
instance of	wds:Q60495054-6F24D097-9BAF-4C15-94AF-24DD0F6FD74E
instance of	scholarly article
main subject	wds:Q60495054-D2523B3C-9F37-4A8D-8A99-CFEC14EEEA76
main subject	automation
published in	wds:Q60495054-31D78233-7CEB-4FDB-92EC-724F3234540A
published in	Journal of Chemical Physics
issue	wds:Q60495054-254E51F3-CD50-4656-94CB-1C7A933D2721
volume	wds:Q60495054-9BBC0462-0BA2-420B-956A-DD01D8278A09
issue	4
volume	119
DOI	wds:Q60495054-61498D62-944C-4285-A52C-276968D37FA1
DOI	http://dx.doi.org/10.1063/1.1583671
DOI	10.1063/1.1583671
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q60495054
is cites work of	New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra. Environmental effects in computational spectroscopy: accuracy and interpretation.
is cites work of	wds:Q41836034-07233935-99B1-47B7-B8B5-1B5D8E8FB355 wds:Q37722646-60539052-CDFD-4698-89B0-477214ECF640

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