LEADER 02938nam 2200493 450 001 9910483746803321 005 20220505230837.0 010 $a3-030-67262-X 024 7 $a10.1007/978-3-030-67262-1 035 $a(CKB)4100000011918717 035 $a(DE-He213)978-3-030-67262-1 035 $a(MiAaPQ)EBC6607149 035 $a(Au-PeEL)EBL6607149 035 $a(OCoLC)1250314232 035 $a(PPN)255882289 035 $a(EXLCZ)994100000011918717 100 $a20220118d2021 uy 0 101 0 $aeng 135 $aurnn#008mamaa 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aBasis sets in computational chemistry /$fEva Perlt, editor 205 $a1st ed. 2021. 210 1$aCham, Switzerland :$cSpringer,$d[2021] 210 4$dİ2021 215 $a1 online resource (VII, 255 p. 86 illus., 64 illus. in color.) 225 1 $aLecture notes in chemistry ;$v107 300 $aIncludes index. 311 $a3-030-67261-1 327 $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. 330 $aThis book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods. . 410 0$aLecture notes in chemistry ;$v107. 606 $aCheminformatics 615 0$aCheminformatics. 676 $a542.85 702 $aPerlt$b Eva 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910483746803321 996 $aBasis Sets in Computational Chemistry$92135453 997 $aUNINA