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1. Ab initio molecular orbital theory
by Hehre, Warren J
1986, ISBN 0471812412, xviii, 548
Quantum chemistry | Molecular orbitals | Science | Atomic | Molecular physics | Molecular | Physics
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2. Full Text Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
by Lee, Joonho and Head-Gordon, Martin
Journal of chemical theory and computation, ISSN 1549-9618, 10/2018, Volume 14, Issue 10, pp. 5203 - 5219
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Perturbation theory | Training | Thermochemistry | Stability | Approximation | Breaking | Data sets | Scaling | Regularization
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3. Full Text Sparse maps - A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
by Riplinger, Christoph and Pinski, Peter and Becker, Ute and Valeev, Edward F and Neese, Frank
The Journal of chemical physics, ISSN 0021-9606, 01/2016, Volume 144, Issue 2, pp. 024109 - 024109
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Linear systems | Electronic structure | Maps | Basis functions | Mathematical analysis | Clusters | Infrastructure | Integral transforms | Black boxes | CORRECTIONS | EXCITATION | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ATOMIC CLUSTERS | COMPARATIVE EVALUATIONS | ELECTRONIC STRUCTURE | THREE-DIMENSIONAL CALCULATIONS | MOLECULES | HARTREE-FOCK METHOD | MOLECULAR CLUSTERS | NONLINEAR PROBLEMS | ATOMS | AMPLITUDES | GAIN | INTEGRAL TRANSFORMATIONS | ELECTRON CORRELATION
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4. Full Text Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr
by Kao, Der-you and Withanage, Kushantha and Hahn, Torsten and Batool, Javaria and Kortus, Jens and Jackson, Koblar
The Journal of chemical physics, ISSN 0021-9606, 10/2017, Volume 147, Issue 16, pp. 164107 - 164107
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Atomic properties | Density functional theory | Orbitals | Quantum numbers | Energy conservation
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5. Full Text The activation strain model and molecular orbital theory
by Wolters, L.P and Bickelhaupt, F.M
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 2015, Volume 5, Issue 4, pp. 324 - 343
Physical Sciences | Chemistry | Life Sciences & Biomedicine | Chemistry, Multidisciplinary | Science & Technology | Mathematical & Computational Biology | Methodology | Energy | Molecular structure | Barriers | Molecular orbitals | Activation | Interactions | Rigidity | Reaction mechanisms | Framework | Strain | Advanced Review
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6. Full Text General orbital invariant MP2-F12 theory
by Werner, Hans-Joachim and Adler, Thomas B and Manby, Frederick R
The Journal of chemical physics, ISSN 0021-9606, 04/2007, Volume 126, Issue 16, pp. 164102 - 164102-18
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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7. Full Text Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory
by Bozkaya, Uğur and Turney, Justin M and Yamaguchi, Yukio and Schaefer, Henry F and Sherrill, C David
The Journal of chemical physics, ISSN 0021-9606, 09/2011, Volume 135, Issue 10, pp. 104103 - 104103-17
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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8. Full Text Communication: Can excitation energies be obtained from orbital energies in a correlated orbital theory?
by Haiduke, Roberto Luiz Andrade and Bartlett, Rodney J
The Journal of chemical physics, ISSN 0021-9606, 10/2018, Volume 149, Issue 13, pp. 131101 - 131101
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Correlation | Eigenvalues | Ionization potentials | Density functional theory | Excitation | Quantum theory | Eigen values | Electrons
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9. Valency and bonding
: a natural bond orbital donor-acceptor perspective
by Weinhold, Frank, 1941 and Landis, Clark R., 1956
2005, ISBN 0521831288, Volume 9780521831284, ix, 749
Molecular structure | Chemical bonds | Valence (Theoretical chemistry)
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