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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 Constrained Density Functional Theory
by Kaduk, Benjamin and Kowalczyk, Tim and Van Voorhis, Troy
Chemical Reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, pp. 321 - 370
TRANSITION-METAL-COMPLEXES | INTRAMOLECULAR ELECTRON-TRANSFER | GENERALIZED-GRADIENT-APPROXIMATION | POTENTIAL-ENERGY SURFACES | TRANSFER EXCITED-STATES | AB-INITIO CALCULATIONS | MOLECULAR-ORBITAL THEORY | KOHN-SHAM METHOD | CHEMISTRY, MULTIDISCIPLINARY | EXCHANGE COUPLING-CONSTANTS | SELF-INTERACTION CORRECTION | Usage | Spin coupling | Analysis | Density functionals | Research | Charge transfer | Electron spin | Excited state chemistry
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3. Full Text Embedded Mean-Field Theory
by Fornace, Mark E and Lee, Joonho and Miyamoto, Kaito and Manby, Frederick R and Miller, Thomas F
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2015, Volume 11, Issue 2, pp. 568 - 580
We introduce embedded mean-field theory (EMFT), an approach that flexibly allows for the embedding of one mean-field theory in another without the need to... 
HYDROGEN EVOLUTION | AUXILIARY BASIS-SETS | MOLECULAR-ORBITAL METHODS | EFFECTIVE CORE POTENTIALS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATION | WALLED CARBON NANOTUBES | HARTREE-FOCK | DIRECT INVERSION
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4. Full Text Subsystem density‐functional theory
by Jacob, Christoph R and Neugebauer, Johannes
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2014, Volume 4, Issue 4, pp. 325 - 362
Subsystem density‐functional theory (subsystem DFT) has developed into a powerful alternative to Kohn–Sham DFT for quantum chemical calculations of complex... 
CORRECT ASYMPTOTIC-BEHAVIOR | EXCITATION-ENERGIES | EXCHANGE-CORRELATION POTENTIALS | ATOMIC DEFORMATION MODEL | BONDING-INDUCED SHIFTS | KOHN-SHAM EQUATIONS | MOLECULAR-ORBITAL METHOD | MATHEMATICAL & COMPUTATIONAL BIOLOGY | OPTIMIZED EFFECTIVE POTENTIALS | KINETIC-ENERGY FUNCTIONALS | CONSTRAINED ELECTRON-DENSITY | CHEMISTRY, MULTIDISCIPLINARY | Quantum chemistry | Mathematical analysis | Theories | Computer applications | Embedding | Materials science | Density functional theory | Materials technology | Electron density | Polymers | Complex systems | Density
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5. Full Text Multiconfiguration Pair-Density Functional Theory
by Li Manni, Giovanni and Carlson, Rebecca K and Luo, Sijie and Ma, Dongxia and Olsen, Jeppe and Truhlar, Donald G and Gagliardi, Laura
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2014, Volume 10, Issue 9, pp. 3669 - 3680
We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions... 
PERTURBATION-THEORY | WAVE-FUNCTIONS | SELF-CONSISTENT-FIELD | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGY-LEVELS | CHEMISTRY, PHYSICAL | CAS-DFT | BASIS-SETS | ELECTRONIC-STRUCTURE CALCULATIONS | HARTREE-FOCK
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6. Full Text Discovery of a silicon-based ferrimagnetic wheel structure in VxSi12 - (x = 1-3) clusters: Photoelectron spectroscopy and density functional theory investigation
by Huang, Xiaoming and Xu, Hong-Guang and Lu, Shengjie and Su, Yan and King, R.B and Zhao, Jijun and Zheng, Weijun
Nanoscale, ISSN 2040-3364, 12/2014, Volume 6, Issue 24, pp. 14617 - 14621
Our studies show that VSi12- adopts a V-centered hexagonal prism with a singlet spin state. The addition of the second V atom leads to a capped hexagonal... 
GENETIC ALGORITHMS | STATES | PHYSICS, APPLIED | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSCIENCE & NANOTECHNOLOGY | RULE | CHEMISTRY, MULTIDISCIPLINARY | MOLECULAR-ORBITAL CALCULATIONS
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7. Essentials of computational chemistry
: theories and models
by Cramer, Christopher J., 1961
2004, 2nd ed., ISBN 0470091827, xx, 596
Chemistry, Physical and theoretical | Data processing | Mathematical models
Book
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8. Full Text A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1–3)
by Liang, Yan Ying and Li, Bo and Xu, Xuan and Long Gu, Feng and Zhu, Chaoyuan
Journal of Computational Chemistry, ISSN 0192-8651, 04/2019, Volume 40, Issue 9, pp. 971 - 979
In this work, we investigated the nonlinear optical (NLO) properties of excess electron electride molecules of M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1–3)... 
NLO | DFT | alkaline‐earth | double cage excess electron compounds | transition metal | alkaline-earth | ATOMS K | MOLECULAR-ORBITAL METHODS | NANOMATERIALS | CATALYST | CHEMISTRY, MULTIDISCIPLINARY | INTRAMOLECULAR CHARGE-TRANSFER | NLO RESPONSES | HYPERPOLARIZABILITIES | DYNAMIC DIPOLE POLARIZABILITIES | BASIS-SETS | FORMALDEHYDE
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9. Full Text Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)
by Levine, Benjamin G and Coe, Joshua D and Martínez, Todd J
The Journal of Physical Chemistry B, ISSN 1520-6106, 01/2008, Volume 112, Issue 2, pp. 405 - 413
We introduce a new method for optimizing minimal energy conical intersections (MECIs), based on a sequential penalty constrained optimization in conjunction... 
BASIS SETS | LOCATION | ORGANIC-MOLECULES | MOLECULAR-ORBITAL METHODS | ANALYTIC EVALUATION | POTENTIAL-ENERGY SURFACES | AB-INITIO | CHEMISTRY, PHYSICAL | EXCITED-STATE DYNAMICS | CIS-TRANS PHOTOISOMERIZATION | INTERACTION WAVE-FUNCTIONS | Usage | Perturbation (Mathematics)
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10. Full Text Frontiers in electronic structure theory
by Sherrill, C David
Journal of Chemical Physics, ISSN 0021-9606, 03/2010, Volume 132, Issue 11, pp. 110902 - 110902-7
Current and emerging research areas in electronic structure theory promise to greatly extend the scope and quality of quantum chemical computations. Two... 
AUXILIARY BASIS-SETS | dispersion relations | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | quantum chemistry | CHEMISTRY, PHYSICAL | SIZE-EXTENSIVE MODIFICATION | FRAGMENT POTENTIAL METHOD | KOHN-SHAM ORBITALS | extrapolation | electron correlations | MOLECULAR-ORBITAL METHOD | density functional theory | electronic structure | DENSITY-FUNCTIONAL-THEORY | ADAPTED PERTURBATION-THEORY | CONSISTENT WAVE-FUNCTIONS | VAN-DER-WAALS | COUPLED-CLUSTER THEORY
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11. Full Text Generalized Self-Energy Embedding Theory
by Lan, Tran Nguyen and Zgid, Dominika
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 05/2017, Volume 8, Issue 10, pp. 2200 - 2205
Ab initio quantum chemistry calculations for systems with large active spaces are notoriously difficult and cannot be successfully tackled by standard methods.... 
MOLECULAR-ORBITAL METHODS | MATERIALS SCIENCE, MULTIDISCIPLINARY | INFINITE DIMENSIONS | GREENS-FUNCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | LIMIT | PERTURBATION-THEORY | MEAN-FIELD THEORY | BENCHMARK | EXPANSION | SYSTEMS | BASIS-SETS
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12. Molecular orbital theory
: an introductory lecture note and reprint volume [by] C.J. Ballhausen and Harry B. Gray
by Ballhausen, Carl Johan, 1926 and Gray, Harry B
1965, Frontiers in chemistry, ix, 273 p. illus.
Molecular orbitals
Book
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13. The PMO theory of organic chemistry
by Dewar, Michael James Steuart and Dougherty, Ralph C., 1940
1975, ISBN 0306307790, xiii, 576
Molecular orbitals | Perturbation (Mathematics) | Chemistry, Organic
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14. Full Text Density Functional Theory Investigation on Boron Subphthalocyanine–Ferrocene Dyads
by Rasmussen, Maria Harris and Vishart, Andreas Lynge and Storm, Freja E and Mikkelsen, Kurt V
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2018, Volume 122, Issue 38, pp. 7620 - 7627
Twelve dyad structures were investigated using time-dependent density functional theory (TD-DFT). The dyads are all functionalized boron subphthalocyanines... 
AXIALLY SUBSTITUTED SUBPHTHALOCYANINES | DESIGN | APPROXIMATION | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | HETEROJUNCTION SOLAR-CELLS | EXCHANGE | INHOMOGENEOUS ELECTRON-GAS | ORGANIC PHOTOVOLTAICS
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15. Full Text Domain Separation in Density Functional Theory
by Mosquera, Martín A and Jones, Leighton O and Borca, Carlos H and Ratner, Mark A and Schatz, George C
Journal of Physical Chemistry A, ISSN 1089-5639, 06/2019, Volume 123, Issue 22, pp. 4785 - 4795
Research within density functional theory (DFT) has led to a large set of conceptual and computational methodologies to explore and understand the electronic... 
CONSISTENT-FIELD THEORY | APPROXIMATION | MOLECULAR-ORBITAL METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | STATE | SCHEMES
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