001436502 000__ 03416cam\a2200529\i\4500
001436502 001__ 1436502
001436502 003__ OCoLC
001436502 005__ 20230309004030.0
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001436502 007__ cr\cn\nnnunnun
001436502 008__ 210511s2021\\\\sz\a\\\\o\\\\\001\0\eng\d
001436502 019__ $$a1250308671$$a1250383074
001436502 020__ $$a9783030672621$$q(electronic bk.)
001436502 020__ $$a303067262X$$q(electronic bk.)
001436502 020__ $$z9783030672614$$q(print)
001436502 020__ $$z3030672611
001436502 0247_ $$a10.1007/978-3-030-67262-1$$2doi
001436502 035__ $$aSP(OCoLC)1250314232
001436502 040__ $$aGW5XE$$beng$$erda$$epn$$cGW5XE$$dYDX$$dOCLCO$$dEBLCP$$dOCLCF$$dN$T$$dUKAHL$$dOCLCQ$$dCOM$$dOCLCO$$dOCLCQ
001436502 049__ $$aISEA
001436502 050_4 $$aQD39.3.E46
001436502 08204 $$a542/.85$$223
001436502 24500 $$aBasis sets in computational chemistry /$$cEva Perlt, editor.
001436502 264_1 $$aCham, Switzerland :$$bSpringer,$$c[2021]
001436502 300__ $$a1 online resource (vii, 255 pages) :$$billustrations (some color)
001436502 336__ $$atext$$btxt$$2rdacontent
001436502 337__ $$acomputer$$bc$$2rdamedia
001436502 338__ $$aonline resource$$bcr$$2rdacarrier
001436502 4901_ $$aLecture notes in chemistry,$$x0342-4901 ;$$vvolume 107
001436502 500__ $$aIncludes index.
001436502 5050_ $$aAn Introduction and Overview of Basis Sets for Molecular and Solid-state Calculations -- Slater-type Orbitals -- Local Orbitals in Quantum Chemistry -- An introduction to discretization error analysis for computational chemists -- Basis Sets for Correlated Methods -- Gaussian Basis Sets for Solid State Calculations -- Basis Sets for Heavy Atoms -- Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei.
001436502 506__ $$aAccess limited to authorized users.
001436502 520__ $$aThis book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.
001436502 588__ $$aOnline resource; title from PDF title page (SpringerLink, viewed May 11, 2021).
001436502 650_0 $$aComputational chemistry.
001436502 650_0 $$aCheminformatics.
001436502 650_6 $$aChimio-informatique.
001436502 655_0 $$aElectronic books.
001436502 7001_ $$aPerlt, Eva,$$eeditor.
001436502 77608 $$iPrint version:$$z3030672611$$z9783030672614$$w(OCoLC)1225976435
001436502 830_0 $$aLecture notes in chemistry ;$$v107.$$x0342-4901
001436502 852__ $$bebk
001436502 85640 $$3Springer Nature$$uhttps://univsouthin.idm.oclc.org/login?url=https://link.springer.com/10.1007/978-3-030-67262-1$$zOnline Access$$91397441.1
001436502 909CO $$ooai:library.usi.edu:1436502$$pGLOBAL_SET
001436502 980__ $$aBIB
001436502 980__ $$aEBOOK
001436502 982__ $$aEbook
001436502 983__ $$aOnline
001436502 994__ $$a92$$bISE