Multiconfigurational quantum chemistry
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Multiconfigurational quantum chemistry
MULTICONFIGURATIONALQUANTUM CHEMISTRYMULTICONFIGURATIONALQUANTUM CHEMISTRYByPROE BJORN o. ROOSROLAND LINDHPER ẤKE MALMQVISTVALERA VERYAZOVPER-OLOF WID Multiconfigurational quantum chemistry DMARKWileyCopyright o 2016 by John Wiley & Sons. Inc. All rights reservedPublished by John Wiley & Sons. Inc.. Hoboken. New JerseyPublished simultaneously in CanadaNo pari of this publication may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, electronic, mec Multiconfigurational quantum chemistry hanical, photocopying, recording, scanning, or otherwise. except as permitted under Section 107 or 108 of the 1976 United States Copyright Act. withouMulticonfigurational quantum chemistry
t either the prior written permission of the Publisher, or authorization through payment of the appropriate pcr-copy fee to the Copyright Clearance CeMULTICONFIGURATIONALQUANTUM CHEMISTRYMULTICONFIGURATIONALQUANTUM CHEMISTRYByPROE BJORN o. ROOSROLAND LINDHPER ẤKE MALMQVISTVALERA VERYAZOVPER-OLOF WID Multiconfigurational quantum chemistry for permission should be addressed to the Permissions Department. John Wiley & Sons. Inc.. 111 River Street. Hoboken. NJ 07030, (201) 748-6011, fax (201) 748-6008, or online at http://www.wilcy.com/go/pcrmissions.Limit of Liability/Disclaimer of Warranty: While the publisher and author have used the Multiconfigurational quantum chemistry ir best efforts in preparing this book, they make no representations or warranties with respect to the accuracy or completeness of the contents of thiMulticonfigurational quantum chemistry
s book and specifically disclaim any implied warranties of merchantability or fitness for a particular purpose. No warranty may be created or extendedMULTICONFIGURATIONALQUANTUM CHEMISTRYMULTICONFIGURATIONALQUANTUM CHEMISTRYByPROE BJORN o. ROOSROLAND LINDHPER ẤKE MALMQVISTVALERA VERYAZOVPER-OLOF WID Multiconfigurational quantum chemistry nsult w ith a professional where appropriate. Neither the publisher nor author shall be liable for any loss of profit or any other commercial damages, including hut not limited to special, incidental, consequential, or other damages.For general information on our other products and services or for t Multiconfigurational quantum chemistry echnical support, please contact our Customer Care Department w ithin the United States at (800) 762-2974. outside the United States at (317) 572-3993Multiconfigurational quantum chemistry
or fax (317) 572-4002.Wiley also publishes its hooks in a variety of electronic formats. Some content that appears in print may not be available in eMULTICONFIGURATIONALQUANTUM CHEMISTRYMULTICONFIGURATIONALQUANTUM CHEMISTRYByPROE BJORN o. ROOSROLAND LINDHPER ẤKE MALMQVISTVALERA VERYAZOVPER-OLOF WID Multiconfigurational quantum chemistry ames: Roos, B. o. (Bjorn o.) 1937-2010, author. I Lindh, Roland. 1958- author. I Malmqvist. Per Ằkc. 1952- author. I Vcryazov. Valera. 1963- author. I Widinark. Per-Olof. 1956- author.Title: Multiconfigurational quantum chemistry / Bjorn Olof Roos. Roland Lindh. Per Ake Malmqvist. Valera Vcryazov an Multiconfigurational quantum chemistry d Per-Olof Widmark.Description: Hoboken. New Jersey : John Wiley & Sons. 2016.1 Includes bibliographical references and index.Identifiers: LCCN 201601Multiconfigurational quantum chemistry
0465 (print) I LCCN 2016015079 (ebook) I ISBN 9780470633465 (cloth) I ISBN 9781119277873 (pdf) I ISBN 9781119277880 (epub)Subjects: LCSH: Quantum chemMULTICONFIGURATIONALQUANTUM CHEMISTRYMULTICONFIGURATIONALQUANTUM CHEMISTRYByPROE BJORN o. ROOSROLAND LINDHPER ẤKE MALMQVISTVALERA VERYAZOVPER-OLOF WID Multiconfigurational quantum chemistry 5Cover image courtesy of Dr.Valera VcryazovSet in 10/12pt. TimesLTStd by SPi Global. Chennai. India.Printed in the United States of America10 9 8 7 6 5 4 3 2 1CONTENTSPrefacexi xiiiConventions and Units1I 1introduction 1.1 References, 412Mathematical Background 2.1Introduction. 7 2.2Convenient Matri Multiconfigurational quantum chemistry x Algebra. 7 2.3Many-Electron Basis Functions, 11 2.4Probability Basics, 14 2.5Density Functions for Particles, 16 2.6Wave Functions and Density FunctMulticonfigurational quantum chemistry
ions. 17 2.7Density Matrices, 18 2.8References, 227MULTICONFIGURATIONALQUANTUM CHEMISTRYMULTICONFIGURATIONALQUANTUM CHEMISTRYByPROE BJORN o. ROOSROLAND LINDHPER ẤKE MALMQVISTVALERA VERYAZOVPER-OLOF WIDMULTICONFIGURATIONALQUANTUM CHEMISTRYMULTICONFIGURATIONALQUANTUM CHEMISTRYByPROE BJORN o. ROOSROLAND LINDHPER ẤKE MALMQVISTVALERA VERYAZOVPER-OLOF WIDGọi ngay
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