Advanced theories and computational approaches to the electronic structure of molecules:
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Dordrecht u.a.
Reidel
1984
|
| Schriftenreihe: | NATO: NATO ASI series / C
133. |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Literaturangaben |
| Beschreibung: | VIII, 236 S. graph. Darst. |
| ISBN: | 9027718105 |
Internformat
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Datensatz im Suchindex
| _version_ | 1804121946237960192 |
|---|---|
| adam_text | IMAGE 1
ADVANCED THEORIES AND COMPUTATIONAL APPROACHES TO THE ELECTRONIC
STRUCTURE OF MOLECULES
EDITED BY
CLIFFORD E. DYKSTRA SCHOOL OF CHEMICAL SCIENCES, UNIVERSITY OF ILLINOIS,
URBANA, ILLINOIS, U.S.A.
/^UNIVERSITATSRIBLIDTHEK HANNOVL.R
|
TECHNISCHE
MNFORMATLONSBIBLIOTHEK
D. REIDEL PUBLISHING COMPANY
DORDRECHT / BOSTON / LANCASTER
PUBLISHED IN COOPERATION WITH NATO SCIENTIFIC AFFAIRS DIVISION
IMAGE 2
CONTENTS
PREFACE VII
CHEMICAL COMPUTATIONS ON AN ATTACHED PROCESSOR: QUANTUM CHEMISTRY
APPLICATIONS 1
THORN. H. DUNNING, JR. AND RAYMOND A. BAIR
CONSIDERATIONS IN VECTORIZING THE CI PROCEDURE 13
CHARLES VJ. BAUSCHLICHER, JR.
THE METHOD OF SELF CONSISTENT ELECTRON PAIRS. A MATRIX 19 ORIENTED
DIRECT CI WILFRIED MEYER, REINHART AHLRICHS AND CLIFFORD E. DYKSTRA
EVALUATION AND PROCESSING OF INTEGRALS 39
DERMOT HEGARTY
MULTICONFIGURATION WAVEFUNCTIONS FOR MOLECULES: CURRENT 67 APPROACHES
THOM. H. DUNNING, JR.
INTERNALLY CONTRACTED MCSCF-SCEP CALCULATIONS 79
HANS-JOACHIM WERNER AND ERNST ALBRECHT REINSCH
COMPUTATIONAL ASPECTS OF DIRECT SCF AND MCSCF METHODS 107 JAN ALMLOF AND
PETER R. TAYLOR
COUPLED-CLUSTER METHODS FOR MOLECULAR CALCULATIONS 127 RODNEY J.
BARTLETT, CLIFFORD E. DYKSTRA AND JOSEF PALDUS
STATE-SPECIFIC THEORY OF ELECTRON CORRELATION IN 161 EXCITED STATES
CLEANTHES A. NICOLAIDE.S
IMAGE 3
VI CONTENTS
THE TREATMENT OP ELECTRON CORRELATION: WHERE DO WE 185
GO FROM THERE?
ISAIAH SHAVITT
COMPUTER TECHNOLOGY IN QUANTUM CHEMISTRY 197
CLIFFORD E. DYKSTRA AND HENRY F. SCHAEFER III
PROBLEM LIMITATIONS AND COST EFFECTIVENESS CONSIDERATIONS 203 IN
COMPUTATIONAL QUANTUM CHEMISTRY J. S. BINKLEY
ALGORITHMIC CONSIDERATIONS IN LARGE MAINFRAME COMPUTERS 209 J. S.
BINKLEY
BIBLIOGRAPHY 217
PARTICIPANTS 227
INDEX 231
|
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| illustrated | Illustrated |
| indexdate | 2024-07-09T17:06:03Z |
| institution | BVB |
| isbn | 9027718105 |
| language | English |
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| physical | VIII, 236 S. graph. Darst. |
| publishDate | 1984 |
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| publisher | Reidel |
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| series2 | NATO: NATO ASI series / C |
| spelling | Advanced theories and computational approaches to the electronic structure of molecules Hrsg. von Clifford E. Dykstra* Dordrecht u.a. Reidel 1984 VIII, 236 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier NATO: NATO ASI series / C 133. Literaturangaben Elektronenstructuur gtt Molecuulstructuur gtt Electronic structure Congresses Molecular structure Congresses Elektronenstruktur (DE-588)4129531-6 gnd rswk-swf Theoretische Chemie (DE-588)4185098-1 gnd rswk-swf Molekülstruktur (DE-588)4170383-2 gnd rswk-swf Theorie (DE-588)4059787-8 gnd rswk-swf (DE-588)1071861417 Konferenzschrift gnd-content Elektronenstruktur (DE-588)4129531-6 s Theorie (DE-588)4059787-8 s DE-604 Molekülstruktur (DE-588)4170383-2 s Theoretische Chemie (DE-588)4185098-1 s Dykstra, Clifford E. Sonstige oth C NATO: NATO ASI series 133. (DE-604)BV000902768 133 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=004991357&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Advanced theories and computational approaches to the electronic structure of molecules Elektronenstructuur gtt Molecuulstructuur gtt Electronic structure Congresses Molecular structure Congresses Elektronenstruktur (DE-588)4129531-6 gnd Theoretische Chemie (DE-588)4185098-1 gnd Molekülstruktur (DE-588)4170383-2 gnd Theorie (DE-588)4059787-8 gnd |
| subject_GND | (DE-588)4129531-6 (DE-588)4185098-1 (DE-588)4170383-2 (DE-588)4059787-8 (DE-588)1071861417 |
| title | Advanced theories and computational approaches to the electronic structure of molecules |
| title_auth | Advanced theories and computational approaches to the electronic structure of molecules |
| title_exact_search | Advanced theories and computational approaches to the electronic structure of molecules |
| title_full | Advanced theories and computational approaches to the electronic structure of molecules Hrsg. von Clifford E. Dykstra* |
| title_fullStr | Advanced theories and computational approaches to the electronic structure of molecules Hrsg. von Clifford E. Dykstra* |
| title_full_unstemmed | Advanced theories and computational approaches to the electronic structure of molecules Hrsg. von Clifford E. Dykstra* |
| title_short | Advanced theories and computational approaches to the electronic structure of molecules |
| title_sort | advanced theories and computational approaches to the electronic structure of molecules |
| topic | Elektronenstructuur gtt Molecuulstructuur gtt Electronic structure Congresses Molecular structure Congresses Elektronenstruktur (DE-588)4129531-6 gnd Theoretische Chemie (DE-588)4185098-1 gnd Molekülstruktur (DE-588)4170383-2 gnd Theorie (DE-588)4059787-8 gnd |
| topic_facet | Elektronenstructuur Molecuulstructuur Electronic structure Congresses Molecular structure Congresses Elektronenstruktur Theoretische Chemie Molekülstruktur Theorie Konferenzschrift |
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