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|---|---|---|---|
| 001 | vtls000032536 | ||
| 003 | KUKTEM | ||
| 005 | 20251117145502.0 | ||
| 008 | 081120t2008 flua f b 001 0 eng d | ||
| 020 | _a0849384060 (alk. paper) | ||
| 020 | _a9780849384066 (alk. paper) | ||
| 039 | 9 |
_a201107132158 _bVLOAD _c200908141653 _dVLOAD _c200908141635 _dVLOAD _c200908132131 _dVLOAD _y200811201138 _zsaini |
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| 040 | _aUMP | ||
| 090 | _aQC176.8.E4 T75 2008 | ||
| 100 | 1 | _aTrindle, Carl | |
| 245 | 1 | 0 |
_aElectronic structure modeling : _bconnections between theory and software / _cCarl Trindle, Donald Shillady |
| 246 | 3 |
_aElectronic structure modeling : _h[electronic resource] _bconnections between theory and software |
|
| 260 |
_aBoca Raton, FL : _bCRC Press, _cc2008 |
||
| 300 |
_axviii, 484 p. : _bill. ; _c25 cm. + _e1 CD-ROM |
||
| 504 | _aIncludes bibliographical references and index | ||
| 505 | 0 | _aOne-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 | 0 |
_aElectronic structure _xMathematical models |
|
| 700 | 1 | _aShillady, Donald | |
| 999 |
_aVIRTUA40 _c47215 _d47221 |
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| 999 | _aVTLSSORT0080*0200*0201*0400*0900*1000*2450*2460*2600*3000*5040*5050*6500*7000*9991 | ||