LEADER 03148nam 2200625Ia 450 001 9910144268703321 005 20170815161309.0 010 $a1-282-68204-0 010 $a9786612682049 010 $a0-470-14152-2 010 $a0-470-14205-7 035 $a(CKB)1000000000376720 035 $a(EBL)455936 035 $a(OCoLC)609844632 035 $a(SSID)ssj0000432908 035 $a(PQKBManifestationID)11267658 035 $a(PQKBTitleCode)TC0000432908 035 $a(PQKBWorkID)10376207 035 $a(PQKB)11763572 035 $a(MiAaPQ)EBC455936 035 $a(EXLCZ)991000000000376720 100 $a19960425d1996 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aNew methods in computational quantum mechanics$b[electronic resource] /$fedited by I. Prigogine and Stuart A. Rice 210 $aNew York $cJ. Wiley$dc1996 215 $a1 online resource (829 p.) 225 1 $aAdvances in chemical physics ;$vv. 93 300 $aDescription based upon print version of record. 311 $a0-471-14321-9 320 $aIncludes bibliographical references and indexes. 327 $aAdvances in CHEMICAL PHYSICS; CONTENTS; QUANTUM MONTE CARLO METHODS IN CHEMISTRY; MONTE CARL0 METHODS FOR REAL-TIME PATH INTEGRATION; THE REDFIELD EQUATION IN CONDENSED-PHASE QUANTUM DYNAMICS; PATH-INTEGRAL CENTROID METHODS IN QUANTUM STATISTICAL MECHANICS AND DYNAMICS; MULTICONFIGURATIONAL PERTURBATION THEORY : APPLICATIONS IN ELECTRONIC SPECTROSCOPY; ELECTRONIC STRUCTURE CALCULATIONS FOR MOLECULES CONTAINING TRANSITION METALS; THE INTERFACE BETWEEN ELECTRONIC STRUCTURE THEORY AND REACTION DYNAMICS BY REACTION PATH METHODS; ALGEBRAIC MODELS IN MOLECULAR SPECTROSCOPY 327 $aTIGHT-BINDING MOLECULAR DYNAMICS STUDIES OF COVALENT SYSTEMSPERSPECTIVES ON: SEMIEMPIRICAL MOLECULAR ORBITAL THEORY; AUTHOR INDEX; SUBJECT INDEX 330 $aThe use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computa 410 0$aAdvances in chemical physics ;$vv. 93. 606 $aChemistry$xMathematics 606 $aQuantum chemistry 608 $aElectronic books. 615 0$aChemistry$xMathematics. 615 0$aQuantum chemistry. 676 $a539 676 $a541.305 676 $a541/.08 701 $aPrigogine$b I$g(Ilya)$0543418 701 $aRice$b Stuart Alan$f1932-$012863 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910144268703321 996 $aNew methods in computational quantum mechanics$92232548 997 $aUNINA