Standard and direct methods in ab initio Hartree‐Fock calculations: Application to polyoxometallates, organometallic clusters, and polypeptides
Identifieur interne : 00C021 ( Main/Exploration ); précédent : 00C020; suivant : 00C022Standard and direct methods in ab initio Hartree‐Fock calculations: Application to polyoxometallates, organometallic clusters, and polypeptides
Auteurs : Jerome Devemy [France] ; Marie-Madeleine Rohmer [France] ; Marc Benard [France] ; Rene Ernenwein [France]Source :
- International Journal of Quantum Chemistry [ 0020-7608 ] ; 1996.
English descriptors
- Teeft :
- Asterix, Asterix program system, Basis sets, Bcnard, Castleman, Cgto basis, Chem, Commun, Devemy, Direct methods, Electron deformation density, Electron density, Electrostatic potentials, Energy difference, Energy value, Ground state, High quality, Inclusion complexes, Initio calculations, International journal, Iteration, Iteration steps, John wiley sons, Large systems, Lecomte, Medla approach, Metal atoms, Metal electrons, Methyl substituent, Minimal basis, Molecular integrals, Nitrile, Nitrile nitrogen, Nitrile substituent, Nonhydrogen atoms, Organometallic clusters, Oxygen atoms, Parallel version, Pentagonal dodecahedron, Phys, Polarization functions, Preliminary calculation, Quantum chem, Quantum chemistry, Quantum numbers, Rohmer, Small tetrahedron, Symmetry axis, Trial vectors, Trial wave function, Wave function.
Abstract
This article describes the present status of the program system ASTERIX and its move toward an efficient implementation on distributed memory computers with 128 processors or more. The ASTERIX program is currently used for scf and ci calculations on what we consider to be truly large systems; polyoxometallates, metallocarbohedrenes, organometallic clusters, and polypeptides. A brief review of our projects in those fields, either recently achieved or in progress, is provided. © 1996 John Wiley & Sons, Inc.
Url:
DOI: 10.1002/(SICI)1097-461X(1996)58:3<267::AID-QUA4>3.0.CO;2-W
Affiliations:
- France
- Alsace (région administrative), Grand Est, Île-de-France
- Orsay, Paris, Strasbourg
- Université Strasbourg 1
Links toward previous steps (curation, corpus...)
- to stream Istex, to step Corpus: 000471
- to stream Istex, to step Curation: 000468
- to stream Istex, to step Checkpoint: 002922
- to stream Main, to step Merge: 00C842
- to stream Main, to step Curation: 00C021
Le document en format XML
<record><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title xml:lang="en">Standard and direct methods in ab initio Hartree‐Fock calculations: Application to polyoxometallates, organometallic clusters, and polypeptides</title><author><name sortKey="Devemy, Jerome" sort="Devemy, Jerome" uniqKey="Devemy J" first="Jerome" last="Devemy">Jerome Devemy</name></author><author><name sortKey="Rohmer, Marie Adeleine" sort="Rohmer, Marie Adeleine" uniqKey="Rohmer M" first="Marie-Madeleine" last="Rohmer">Marie-Madeleine Rohmer</name></author><author><name sortKey="Benard, Marc" sort="Benard, Marc" uniqKey="Benard M" first="Marc" last="Benard">Marc Benard</name></author><author><name sortKey="Ernenwein, Rene" sort="Ernenwein, Rene" uniqKey="Ernenwein R" first="Rene" last="Ernenwein">Rene Ernenwein</name></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:154AF45D8198840B20ABE1A94A6FE1593149C4F1</idno><date when="1996" year="1996">1996</date><idno type="doi">10.1002/(SICI)1097-461X(1996)58:3<267::AID-QUA4>3.0.CO;2-W</idno><idno type="url">https://api.istex.fr/ark:/67375/WNG-XDJ29FSK-M/fulltext.pdf</idno><idno type="wicri:Area/Istex/Corpus">000471</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Corpus" wicri:corpus="ISTEX">000471</idno><idno type="wicri:Area/Istex/Curation">000468</idno><idno type="wicri:Area/Istex/Checkpoint">002922</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Checkpoint">002922</idno><idno type="wicri:doubleKey">0020-7608:1996:Devemy J:standard:and:direct</idno><idno type="wicri:Area/Main/Merge">00C842</idno><idno type="wicri:Area/Main/Curation">00C021</idno><idno type="wicri:Area/Main/Exploration">00C021</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">Standard and direct methods in ab initio Hartree‐Fock calculations: Application to polyoxometallates, organometallic clusters, and polypeptides</title><author><name sortKey="Devemy, Jerome" sort="Devemy, Jerome" uniqKey="Devemy J" first="Jerome" last="Devemy">Jerome Devemy</name><affiliation wicri:level="4"><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire de Chimie Quantique, UPR 139 du CNRS, Institut Le Bel, Université Louis Pasteur, 4 rue Blaise Pascal, F‐67000 Strasbourg</wicri:regionArea><placeName><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Alsace (région administrative)</region><settlement type="city">Strasbourg</settlement></placeName><orgName type="university">Université Strasbourg 1</orgName></affiliation><affiliation wicri:level="3"><country xml:lang="fr">France</country><wicri:regionArea>Applications Scientifiques du Calcul Intensif (ASCI), CNRS, Orsay</wicri:regionArea><placeName><settlement type="city">Orsay</settlement></placeName></affiliation><affiliation wicri:level="4"><country xml:lang="fr">France</country><wicri:regionArea>Correspondence address: Laboratoire de Chimie Quantique, UPR 139 du CNRS, Institut Le Bel, Université Louis Pasteur, 4 rue Blaise Pascal, F‐67000 Strasbourg</wicri:regionArea><placeName><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Alsace (région administrative)</region><settlement type="city">Strasbourg</settlement></placeName><orgName type="university">Université Strasbourg 1</orgName></affiliation></author><author><name sortKey="Rohmer, Marie Adeleine" sort="Rohmer, Marie Adeleine" uniqKey="Rohmer M" first="Marie-Madeleine" last="Rohmer">Marie-Madeleine Rohmer</name><affiliation wicri:level="4"><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire de Chimie Quantique, UPR 139 du CNRS, Institut Le Bel, Université Louis Pasteur, 4 rue Blaise Pascal, F‐67000 Strasbourg</wicri:regionArea><placeName><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Alsace (région administrative)</region><settlement type="city">Strasbourg</settlement></placeName><orgName type="university">Université Strasbourg 1</orgName></affiliation><affiliation wicri:level="3"><country xml:lang="fr">France</country><wicri:regionArea>Applications Scientifiques du Calcul Intensif (ASCI), CNRS, Orsay</wicri:regionArea><placeName><settlement type="city">Orsay</settlement></placeName></affiliation></author><author><name sortKey="Benard, Marc" sort="Benard, Marc" uniqKey="Benard M" first="Marc" last="Benard">Marc Benard</name><affiliation wicri:level="4"><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire de Chimie Quantique, UPR 139 du CNRS, Institut Le Bel, Université Louis Pasteur, 4 rue Blaise Pascal, F‐67000 Strasbourg</wicri:regionArea><placeName><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Alsace (région administrative)</region><settlement type="city">Strasbourg</settlement></placeName><orgName type="university">Université Strasbourg 1</orgName></affiliation><affiliation wicri:level="3"><country xml:lang="fr">France</country><wicri:regionArea>Applications Scientifiques du Calcul Intensif (ASCI), CNRS, Orsay</wicri:regionArea><placeName><settlement type="city">Orsay</settlement></placeName></affiliation></author><author><name sortKey="Ernenwein, Rene" sort="Ernenwein, Rene" uniqKey="Ernenwein R" first="Rene" last="Ernenwein">Rene Ernenwein</name><affiliation wicri:level="3"><country xml:lang="fr">France</country><wicri:regionArea>Cray‐Research (France), 18 rue de Tilsitt, 75017 Paris</wicri:regionArea><placeName><region type="region" nuts="2">Île-de-France</region><settlement type="city">Paris</settlement></placeName></affiliation></author></analytic><monogr></monogr><series><title level="j" type="main">International Journal of Quantum Chemistry</title><title level="j" type="alt">INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY</title><idno type="ISSN">0020-7608</idno><idno type="eISSN">1097-461X</idno><imprint><biblScope unit="vol">58</biblScope><biblScope unit="issue">3</biblScope><biblScope unit="page" from="267">267</biblScope><biblScope unit="page" to="281">281</biblScope><biblScope unit="page-count">15</biblScope><publisher>John Wiley & Sons, Inc.</publisher><pubPlace>New York</pubPlace><date type="published" when="1996">1996</date></imprint><idno type="ISSN">0020-7608</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0020-7608</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="Teeft" xml:lang="en"><term>Asterix</term><term>Asterix program system</term><term>Basis sets</term><term>Bcnard</term><term>Castleman</term><term>Cgto basis</term><term>Chem</term><term>Commun</term><term>Devemy</term><term>Direct methods</term><term>Electron deformation density</term><term>Electron density</term><term>Electrostatic potentials</term><term>Energy difference</term><term>Energy value</term><term>Ground state</term><term>High quality</term><term>Inclusion complexes</term><term>Initio calculations</term><term>International journal</term><term>Iteration</term><term>Iteration steps</term><term>John wiley sons</term><term>Large systems</term><term>Lecomte</term><term>Medla approach</term><term>Metal atoms</term><term>Metal electrons</term><term>Methyl substituent</term><term>Minimal basis</term><term>Molecular integrals</term><term>Nitrile</term><term>Nitrile nitrogen</term><term>Nitrile substituent</term><term>Nonhydrogen atoms</term><term>Organometallic clusters</term><term>Oxygen atoms</term><term>Parallel version</term><term>Pentagonal dodecahedron</term><term>Phys</term><term>Polarization functions</term><term>Preliminary calculation</term><term>Quantum chem</term><term>Quantum chemistry</term><term>Quantum numbers</term><term>Rohmer</term><term>Small tetrahedron</term><term>Symmetry axis</term><term>Trial vectors</term><term>Trial wave function</term><term>Wave function</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">This article describes the present status of the program system ASTERIX and its move toward an efficient implementation on distributed memory computers with 128 processors or more. The ASTERIX program is currently used for scf and ci calculations on what we consider to be truly large systems; polyoxometallates, metallocarbohedrenes, organometallic clusters, and polypeptides. A brief review of our projects in those fields, either recently achieved or in progress, is provided. © 1996 John Wiley & Sons, Inc.</div></front></TEI><affiliations><list><country><li>France</li></country><region><li>Alsace (région administrative)</li><li>Grand Est</li><li>Île-de-France</li></region><settlement><li>Orsay</li><li>Paris</li><li>Strasbourg</li></settlement><orgName><li>Université Strasbourg 1</li></orgName></list><tree><country name="France"><region name="Grand Est"><name sortKey="Devemy, Jerome" sort="Devemy, Jerome" uniqKey="Devemy J" first="Jerome" last="Devemy">Jerome Devemy</name></region><name sortKey="Benard, Marc" sort="Benard, Marc" uniqKey="Benard M" first="Marc" last="Benard">Marc Benard</name><name sortKey="Benard, Marc" sort="Benard, Marc" uniqKey="Benard M" first="Marc" last="Benard">Marc Benard</name><name sortKey="Devemy, Jerome" sort="Devemy, Jerome" uniqKey="Devemy J" first="Jerome" last="Devemy">Jerome Devemy</name><name sortKey="Devemy, Jerome" sort="Devemy, Jerome" uniqKey="Devemy J" first="Jerome" last="Devemy">Jerome Devemy</name><name sortKey="Ernenwein, Rene" sort="Ernenwein, Rene" uniqKey="Ernenwein R" first="Rene" last="Ernenwein">Rene Ernenwein</name><name sortKey="Rohmer, Marie Adeleine" sort="Rohmer, Marie Adeleine" uniqKey="Rohmer M" first="Marie-Madeleine" last="Rohmer">Marie-Madeleine Rohmer</name><name sortKey="Rohmer, Marie Adeleine" sort="Rohmer, Marie Adeleine" uniqKey="Rohmer M" first="Marie-Madeleine" last="Rohmer">Marie-Madeleine Rohmer</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Lorraine/explor/InforLorV4/Data/Main/Exploration
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 00C021 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd -nk 00C021 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Lorraine
|area= InforLorV4
|flux= Main
|étape= Exploration
|type= RBID
|clé= ISTEX:154AF45D8198840B20ABE1A94A6FE1593149C4F1
|texte= Standard and direct methods in ab initio Hartree‐Fock calculations: Application to polyoxometallates, organometallic clusters, and polypeptides
}}
| This area was generated with Dilib version V0.6.33. |  |