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20231120010757.0 |
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|a 1405824588
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|a 9780128232569
|q (electronic bk.)
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|a 0128232560
|q (electronic bk.)
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|z 9780128219782
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|a (OCoLC)1405843537
|z (OCoLC)1405824588
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|a QD39.3.E46
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|a 542.85
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|a Comprehensive computational chemistry /
|c editor-in-chief: Manuel Yanez, Russell J. Boyd.
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|a Amsterdam :
|b Elsevier,
|c 2024.
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|a 1 online resource
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|a text
|b txt
|2 rdacontent
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|a computer
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|2 rdamedia
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|a online resource
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|a E9780128219782v1_WEB -- Cover -- COMPREHENSIVE COMPUTATIONAL CHEMISTRY -- CONTENTS OF VOLUME 1 -- LIST OF CONTRIBUTORS FOR VOLUME 1 -- Editor Biographies -- Preface -- Acknowledgements -- Dedication -- Introduction to "Advanced Electronic Structure Methods in Computational Quantum Chemistry" -- 1 Introduction -- 2 Chapters and Contents -- 3 Summary -- Modern Basis Sets Across the Periodic Table -- Key Points -- 1 Introduction -- 2 Background -- 3 Common Families of Basis Sets -- 3.1 Atomic Natural Orbital Basis Sets -- 3.2 Correlation Consistent Basis Sets -- 3.3 Karlsruhe Basis Sets
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|a 3.4 Polarization Consistent Basis Sets -- 3.5 nZaP Basis Sets -- 3.6 Sapporo Basis Sets -- 3.7 Dyall Correlation Consistent Basis Sets -- 4 Modern Basis Sets Across the Periodic Table -- 4.1 H, He and the First two Main Group Rows -- 4.2 Alkali and Alkaline Earth Elements -- 4.3 d-Block Elements -- 4.4 Post-d Main Group Elements -- 4.5 f-Block Elements -- 4.6 Superheavy Elements (6d, 7p) -- 5 Summary -- References -- How Coupled-Cluster Theory is Solving the Electron Correlation Problem -- Key Points -- 1 Introduction -- 2 Brief Sketch of CC Theory -- 3 Numerical Applications -- 3.1 Ground States
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|a 3.1.1 Tailoring T amplitudes -- 3.1.2 Analytic gradients and Hessians -- 3.1.3 Derivative and response theories for properties -- 3.1.4 Molecular dipole static and dynamic polarizabilities and C6 coefficients -- 3.1.5 NMR chemical shifts and indirect spin-spin coupling constants -- 3.1.6 Electron spin (or paramagnetic)-resonance (ESR or EPR) spectra tensors -- 3.1.7 Beyond Born-Oppenheimer approximation (anharmonic frequencies and vibrational effects on ground state properties) -- 3.1.8 Composite Methods -- 3.2 CC Excited States -- 3.2.1 CC excited state methods -- 3.2.2 IP-EOM-CC and EA-EOM-CC
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|a 3.2.3 Other low scaling EOM-CC methods -- 3.2.4 Analytical gradients of EOM-CC and applications -- 3.2.5 Relativistic effects and Spin-orbit coupling constants -- 4 Concluding Remarks -- Acknowledgment -- References -- Benchmark Accuracy in Thermochemistry, Kinetics, and Noncovalent Interactions -- Key Points -- Glossary -- 1 Introduction -- 2 Accuracy in Quantum Chemical Calculations -- 3 Overview of Composite Ab Initio Methods -- 3.1 Computational Cost of Composite Ab Initio Methods -- 3.2 Accuracy of Composite Ab Initio Methods -- 4 Energy Components in High-Level Composite Ab Initio Methods
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|a 4.1 Valence CCSD(T) Energy Components -- 4.2 Post-CCSD(T) Energy Components -- 4.3 Secondary Energy Corrections -- 5 Putting it all Together for Thermochemistry, Kinetics, and Noncovalent Interactions -- Acknowledgments -- References -- Modern Density Functionals Derived From First Principles -- Key Points -- 1 Introduction to Kohn-Sham Density Functional Theory -- 2 Exact Constraints for the Exchange-Correlation Hole and Energy Functional -- 3 Jacob's Ladder Hierarchy and Some Non-Empirical Functionals on it -- 3.1 Rung 1: Local Spin Density Approximation
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| 650 |
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|a Computational chemistry.
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|a Yanez, Manuel.
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|a Boyd, Russell J.
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|u https://sciencedirect.uam.elogim.com/science/referenceworks/9780128232569
|z Texto completo
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