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Electronic structure modeling :conne...

Shillady, Donald.

Electronic structure modeling :connections between theory and software /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Electronic structure modeling :Carl Trindle, Donald Shillady.
其他題名:	connections between theory and software /
作者:	Trindle, Carl.
其他作者:	Shillady, Donald.
出版者:	Boca Raton, FL :CRC Press,c2008.
面頁冊數:	xviii, 484 p. :ill. ;25 cm. +1 CD-ROM (4 3/4 in.)
標題:	Electronic structureMathematical models.
ISBN:	9780849384066 (hbk.)

Electronic structure modeling :connections between theory and software /
Trindle, Carl.

Electronic structure modeling :connections between theory and software /Carl Trindle, Donald Shillady. - Boca Raton, FL :CRC Press,c2008. - xviii, 484 p. :ill. ;25 cm. +1 CD-ROM (4 3/4 in.)

Includes bibliographical references and index.

One-dimensional quantum mechanics: a short review -- Matrices, representations, and electronic structure modeling -- Methods of approximation and the SCF method -- Gaussian-lobe basis sets -- A very simple MO program -- Geometry optimization and vibrational frequencies by SCF -- Configuration interaction and potential curves -- Perturbation theory -- Highly accurate methods: coupled cluster calculations, extrapolation to chemical accuracy, and quantum Monte Carlo methods -- Modeling the Coulomb hole -- Density functional theory -- Calculation of nuclear magnetic resonance shielding/shifts -- The representation of electronically excited states -- Circular dichroism and optical rotatory dispersion.

ISBN: 9780849384066 (hbk.)

LCCN: 2008010876

Nat. Bib. No.: GBA804515bnb

Nat. Bib. Agency Control No.: 014487737UkSubjects--Topical Terms:

296859
Electronic structure
--Mathematical models.

LC Class. No.: QC176.8.E4 / T75 2008

Dewey Class. No.: 541/.28

Electronic structure modeling :connections between theory and software /
LDR:01477cam 2200229 a 450 001 199958
003 DLC
005 20080722162811.0
008 090528s2008 flua b 001 0 eng
010 $a 2008010876
015 $2 bnb $a GBA804515
016 7 $2 Uk $a 014487737
020 $a 9780849384066 (hbk.)
020 $a 0849384060 (hbk.) : $c NT2488
035 $a 00369579
040 $a DLC $c DLC $d BAKER $d BTCTA $d BWX $d C#P $d CDX $d DLC $d UKM $d YDXCP
050 0 0 $a QC176.8.E4 $b T75 2008
082 0 0 $2 22 $a 541/.28
100 $a Trindle, Carl. $3 310729
245 1 0 $a Electronic structure modeling : $b connections between theory and software / $c Carl Trindle, Donald Shillady.
260 $a Boca Raton, FL : $c c2008. $b CRC Press,
300 $a xviii, 484 p. : $b ill. ; $c 25 cm. + $e 1 CD-ROM (4 3/4 in.)
504 $a Includes bibliographical references and index.
505 0 $a One-dimensional quantum mechanics: a short review -- Matrices, representations, and electronic structure modeling -- Methods of approximation and the SCF method -- Gaussian-lobe basis sets -- A very simple MO program -- Geometry optimization and vibrational frequencies by SCF -- Configuration interaction and potential curves -- Perturbation theory -- Highly accurate methods: coupled cluster calculations, extrapolation to chemical accuracy, and quantum Monte Carlo methods -- Modeling the Coulomb hole -- Density functional theory -- Calculation of nuclear magnetic resonance shielding/shifts -- The representation of electronically excited states -- Circular dichroism and optical rotatory dispersion.
650 $a Electronic structure $x Mathematical models. $3 296859
700 $a Shillady, Donald. $3 310728