000			01638nam a2200217 4500
005			20251107194835.0
008			251107b |||||||| |||| 00| 0 eng d
020			_a9781849736084
041			_aeng
082			_a541.28 _bMcdC
100			_aMcDouall, Joseph J W
245			_aComputational Quantum Chemistry : _bMolecular Structure and Properties In Silico / _cJoseph J W McDouall
260			_aCambridge: _bRoyal Society of Chemistry; _c©2013
300			_axiii, 278p.
440			_aRSC Theoretical and Computational Chemistry Series _vv.5
520			_aComputational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
650			_aChemistry
650			_aGeneral Chemistry
650			_aQuantum Chemistry
942			_cBK
999			_c6966 _d6966