01800nam a2200265 a 4500 vtls000032536 KUKTEM 20251117145502.0 081120t2008 flua f b 001 0 eng d 0849384060 (alk. paper) 9780849384066 (alk. paper) 201107132158 VLOAD 200908141653 VLOAD 200908141635 VLOAD 200908132131 VLOAD 200811201138 saini UMP QC176.8.E4 T75 2008 Trindle, Carl Electronic structure modeling : connections between theory and software / Carl Trindle, Donald Shillady Electronic structure modeling : [electronic resource] connections between theory and software Boca Raton, FL : CRC Press, c2008 xviii, 484 p. : ill. ; 25 cm. + 1 CD-ROM 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 Electronic structure Mathematical models Shillady, Donald 0 0 0 0 10000 10000 2019-09-04 255.94 0 QC176.8.E4 T75 2008 0000038962 2019-09-04 00:00:00 1 255.94 2019-09-04 OPEN 0 0 0 0 10000 10000 2019-09-04 255.94 0 CD 3598 | QC176.8.E4 T75 2008 0000038963 2019-09-04 00:00:00 1 255.94 2019-09-04 ACCOM VIRTUA40 47215 47221 VTLSSORT0080*0200*0201*0400*0900*1000*2450*2460*2600*3000*5040*5050*6500*7000*9991