AI & ChatGPT searches , social queriess for CONFIGURATION INTERACTION
Search references for CONFIGURATION INTERACTION. Phrases containing CONFIGURATION INTERACTION
See searches and references containing CONFIGURATION INTERACTION!
Search references for CONFIGURATION INTERACTION. Phrases containing CONFIGURATION INTERACTION
See searches and references containing CONFIGURATION INTERACTION!CONFIGURATION INTERACTION
Concept in computational chemistry
Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer
Configuration_interaction
quantum chemistry, the multireference configuration interaction (MRCI) method consists of a configuration interaction expansion of the eigenstates of the
Multireference configuration interaction
Multireference_configuration_interaction
Quadratic configuration interaction (QCI) is an extension of configuration interaction that corrects for size-consistency errors in single and double excitation
Quadratic configuration interaction
Quadratic_configuration_interaction
Full configuration interaction (or full CI) is a linear variational approach which provides numerically exact solutions (within the infinitely flexible
Full configuration interaction
Full_configuration_interaction
Method in quantum chemistry
possible energy. This method can be considered a combination between configuration interaction (where the molecular orbitals are not varied but the expansion
Multi-configurational self-consistent field
Multi-configurational_self-consistent_field
Set of methods in computational chemistry
cost. Configuration interaction (CI) Coupled cluster (CC) Møller–Plesset perturbation theory (MP2, MP3, MP4, etc.) Quadratic configuration interaction (QCI)
Post–Hartree–Fock
Method for approximating many-body systems
molecular orbitals, though other wave functions such as configuration interaction, multi-configurational self-consistent field, or Brueckner orbitals can also
Coupled_cluster
Mode of arrangement of electrons in different shells of an atom
In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure)
Electron_configuration
Chemical data page
September 2020. configuration interaction is crucial in more than 30% of cases since its consideration leads to another ground-state configuration. All sources
Electron configurations of the elements
Electron_configurations_of_the_elements
Interaction between electrons, often complicating physical calculations
including: configuration interaction (CI) One of the most important methods for correcting for the missing correlation is the configuration interaction (CI)
Electronic_correlation
Method for describing the electronic structure of molecules using quantum mechanics
plane, as if they resided in a metal. Chemistry portal Cis effect Configuration interaction Coupled cluster Frontier molecular orbital theory Ligand field
Molecular_orbital_theory
Probabilistic algorithms to simulate quantum many-body systems
Hartree–Fock (HF) approximation, or converging very slowly, as in configuration interaction applications in quantum chemistry. Quantum Monte Carlo is a way
Quantum_Monte_Carlo
Category of computational quantum chemistry technique
Multi-configurational self-consistent field – Method in quantum chemistry (MCSCF including CASSCF and RASSCF) Multi-reference configuration interaction (MRCI)
Ab initio quantum chemistry methods
Ab_initio_quantum_chemistry_methods
Approximation method in quantum physics
determinants—such as multi-configurational self-consistent field, configuration interaction, quadratic configuration interaction, and complete active space
Hartree–Fock_method
Computational quantum mechanical modelling method to investigate electronic structure
contrast to some of the traditional wavefunction-based methods like configuration interaction or coupled cluster theory). In the current DFT approach it is
Density_functional_theory
Graphical model of computation
notation. The interaction calculus defines reduction on configurations in more details than seen from graph rewriting defined on interaction nets. Namely
Interaction_nets
Quantum state of a system
Møller–Plesset perturbation theory, multi-configurational self-consistent field, configuration interaction, and time-dependent density functional theory
Excited_state
Theorem in quantum chemistry
process known as including electronic correlation. Methods like configuration interaction (CI) build a more accurate wavefunction by combining the ground
Brillouin's_theorem
Revised theory in chemical bonding
correctly predict the dissociation of molecules. When MOT includes configuration interaction (MO-CI), this allows the relative contributions of the covalent
Modern_valence_bond_theory
Function describing an electron in an atom
the atomic Hamiltonian, is approximated by an expansion (see configuration interaction expansion and basis set) into linear combinations of anti-symmetrized
Atomic_orbital
correction often applied in calculations using the method of truncated configuration interaction, which is one of several post-Hartree–Fock ab initio quantum chemistry
Davidson_correction
Molecular dynamics simulation software
generally used for any electronic-structure method, provided that a configuration interaction representation of the electronic wavefunction can be worked out
Newton-X
Topics referred to by the same term
bearer traffic in LTE networks Quadratic configuration interaction, an extension of configuration interaction in quantum physics Queen Charlotte Islands
QCI
density functional theory (TDDFT) Configuration interaction: CIS, CIS(D), QCIS(D), quadratic configuration interaction (QCISD(T)), RI-CIS(D) Quantum chemistry
Spartan_(chemistry_software)
Topics referred to by the same term
technology Chemical ionization, a technique used in mass spectrometry Configuration interaction, a post-Hartree–Fock method used in computational chemistry Contextual
CI
Linear combination of Slater determinants
{\displaystyle \Psi } , of the system being studied. In the method of configuration interaction, the wavefunction can be expressed as a linear combination of
Configuration_state_function
Wave-like behavior of an electron in a molecule
molecular electronic wave function do not have orbitals (see configuration interaction). Molecular orbitals are, in general, delocalized throughout the
Molecular_orbital
Problem in physics and quantum mechanics
Many-body perturbation theory and Green's function-based methods Configuration interaction Coupled cluster Various Monte-Carlo approaches Density functional
Many-body_problem
Method in ab initio Quantum Chemistry
Pople, J. A.; Seeger, R.; Krishnan, R. (1977). "Variational configuration interaction methods and comparison with perturbation theory" (abstract). International
Møller–Plesset perturbation theory
Møller–Plesset_perturbation_theory
Non-invasive measurement of a quantum system
R. H. Dicke in 1981 , interaction-free measurements have been experimentally demonstrated in various configurations. Interaction-free measurements have
Interaction-free_measurement
Rules in computational chemistry
as Møller–Plesset perturbation theory, and Coupled cluster and Configuration interaction theories. In 1929 John C. Slater derived expressions for diagonal
Slater–Condon_rules
Periodic motion of the atoms of a molecule
2nd order vibrational perturbation theory (VPT2) or vibrational configuration interaction theory (VCI). In an infrared spectrum the intensity of an absorption
Molecular_vibration
One of two foundational theories of quantum chemistry
and eighteen electrons in a shell form stable configurations. Bury proposed that the electron configurations in transitional elements depended upon the valence
Valence_bond_theory
cluster, many-body perturbation theory (to any order), and full configuration interaction (FCI) are size-extensive but not always size-consistent. For example
Size consistency and size extensivity
Size_consistency_and_size_extensivity
Italian physicist (1912–2001)
urging of Fermi, Fano developed his seminal theory of resonant configuration interaction (Fano resonance profile), which led to two papers, in 1935 and
Ugo_Fano
Ab initio quantum chemistry software package
of the electron correlation problem through the multireference configuration interaction, coupled cluster and associated methods. Integral-direct local
MOLPRO
Swedish physicist, chemist, and humanist
her thesis. In 1956 she studied the electronic structure and configuration interaction of ozone. She calculated all integrals and molecular orbitals
Inga_Fischer-Hjalmars
Møller–Plesset perturbation theory Coupled cluster CASSCF Multireference configuration interaction methods Symmetry-adapted perturbation theory Several methods are
PSI_(computational_chemistry)
German theoretical chemist (born 1967)
pair natural orbital correlation theories, spectroscopy oriented configuration interaction, electronic and geometric structure and reactivity of transition
Frank_Neese
Topics referred to by the same term
systems, technologies which process data to solve business problems Configuration interaction singles, a quantum-chemical method for computing electronic states
CIS
Algorithm in computational quantum physics
electronic correlation) with less than 30 parameters. In comparison, a configuration interaction calculation may require around 50,000 parameters to reach that
Variational_Monte_Carlo
Chemical bond by sharing of electron pairs
stabilization energy by experiment, they can be corrected by configuration interaction. This is done by combining the valence bond covalent function
Covalent_bond
Combining multiple simulation methods
subsequent calculations. The highest level of theory is a quadratic configuration interaction calculation with single and double excitations and a triples excitation
Quantum chemistry composite methods
Quantum_chemistry_composite_methods
Type of scattering resonance
cond-mat/0211452 21 November 2002 Fano, U. (15 December 1961). "Effects of Configuration Interaction on Intensities and Phase Shifts". Physical Review. 124 (6). American
Fano_resonance
Computational method in Chemistry
functional theory (DFT), Multi-configurational self-consistent field (MCSCF), time-dependent DFT (TDDFT), configuration interaction (CI), second order Møller–Plesset
Fragment_molecular_orbital
Describes the range of energies of an electron within the solid
picture, requires at least a rudimentary model of electron-electron interactions (see space charge, band bending). Small systems: For systems which are
Electronic_band_structure
Light-emitting enzyme
firefly, Photinus pyralis, studied by the symmetry-adapted cluster-configuration interaction method". Journal of the American Chemical Society. 129 (28): 8756–8765
Firefly_luciferase
Approximation in many-body systems
terms of the single particle Green's function G and the screened Coulomb interaction W Σ = i G W − G W G W G + ⋯ {\displaystyle \Sigma =iGW-GWGWG+\cdots }
GW_approximation
Computational chemistry software
(CAS) and multi-configurational self-consistent field calculations Coupled cluster calculations Quadratic configuration interaction (QCI) methods Quantum
Gaussian_(software)
Chemical bonding involving attraction between ions
atoms with sharply different electronegativities, and is the primary interaction occurring in ionic compounds. It is one of the main types of bonding
Ionic_bonding
(MCSCF) theory, selected configuration interaction (CI), Møller–Plesset perturbation theory (MP2, MP3, MP4), configuration interaction (CISD, CISDT, CISDTQ)
NWChem
Type of computer program
disks—storing its program files and any configuration information and data on the storage medium alone. If no configuration information is required a portable
Portable_application
Ab initio quantum chemistry program
properties using the Hartree–Fock, MP2, density functional theory, configuration interaction and coupled cluster electronic structure theories. Dirac is one
Dirac_(software)
Topics referred to by the same term
Compound identification number, a field in the PubChem database Configuration interaction doubles, in quantum chemistry Caller ID, a telephone service that
CID
Quantum chemistry software program
extremely accurate correlation methods like pseudonatural orbital-configuration interaction (PNO-CI). At that time, analytical gradients were limited to closed-shell
PQS_(software)
Topics referred to by the same term
Support, Consult, Inform (roles in a project) Adaptive Sampling Configuration Interaction, a method in quantum chemistry ASCII This disambiguation page
ASCI
Quantum-mechanical framework for simulating molecules and solids
{V}}_{\text{ee}}=\sum _{i}\sum _{j>i}|r_{i}-r_{j}|^{-1}} the electron-electron interaction. Görling and Levy expressed the coupling-strength dependent local multiplicative
Görling–Levy perturbation theory
Görling–Levy_perturbation_theory
Open source software for 3D printers
computer running Linux (such as Raspberry Pi). Configuration is done through a text-based configuration file, which allows for customization and control
Klipper_(firmware)
Model of electronic band structures of solids
bound to the atom to which they belong and they should have limited interaction with states and potentials on surrounding atoms of the solid. As a result
Tight_binding
Tracking and controlling software changes
Software configuration management (SCM), a.k.a. software change and configuration management (SCCM), is the software engineering practice of tracking and
Software configuration management
Software_configuration_management
Quantum-mechanical simulation framework
connection (AC) is a perturbation theory along the electron–electron interaction V ^ ee = ∑ i < j 1 | r i − r j | {\textstyle {\hat {V}}_{\text{ee}}=\sum
Adiabatic connection fluctuation dissipation theorem
Adiabatic_connection_fluctuation_dissipation_theorem
American chemist
and the "Davidson diagonalization" method which he applied to configuration interaction methods. He is the author of over 400 publications, including
Ernest_R._Davidson
Solid state physics calculation technique
methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite
Projector augmented wave method
Projector_augmented_wave_method
Quantum mechanical description of electronic structure
methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite
Coulson–Fischer_theory
Chemical bond which does not involve the sharing of electrons
with an enthalpy of ~2.3 kcal/mol. The sandwich configuration is not nearly as stable of an interaction as the previously two mentioned due to high electrostatic
Non-covalent_interaction
Quantum-mechanical framework for simulating molecules and solids
{W}},} where T is the kinetic energy operator, W the electron-electron interaction, and Vext(t) the external potential which along with the number of electrons
Time-dependent density functional theory
Time-dependent_density_functional_theory
American entrepreneur and scientist
Paldus, Josef (1974-12-15). "Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular
Barbara_Paldus
Quantum mechanical effect
In chemistry and physics, the exchange interaction is a quantum mechanical constraint on the states of indistinguishable particles. While sometimes called
Exchange_interaction
programs pioneered the Graphical Unitary Group Approach (GUGA) for configuration interaction calculations, which is now available in many other program suites
Columbus_(software)
Solar wind structure
A corotating interaction region (CIR) is a recurring plasma structure in the heliosphere formed when fast solar wind streams interact with slower solar
Corotating_interaction_region
Numerical variational technique
many-body systems. Quantum Monte Carlo Time-evolving block decimation Configuration interaction White, Steven R. (1992-11-09). "Density matrix formulation for
Density matrix renormalization group
Density_matrix_renormalization_group
Mechanism of beta decay proposed in 1933
In particle physics, Fermi's interaction (also the Fermi theory of beta decay or the Fermi four-fermion interaction) is an explanation of the beta decay
Fermi's_interaction
working with Professor Henry F. Schefer, III on highly correlated configuration interaction methods. He was an NSF Postdoctoral Fellow in the laboratory of
David_Sherrill
Spectroscopic technique
quantitative assignment, L-edge data is fitted using a valence bond configuration interaction (VBCI) model where LMCT and MLCT are applied as needed to successfully
Metal_L-edge
Physical phenomenon of electron resonance
hence excite the plasmons. In the Kretschmann configuration (also known as Kretschmann–Raether configuration), the metal film is evaporated onto the glass
Surface_plasmon_resonance
Computer simulation of chemical systems
initialized in a state, which has a nonzero overlap with the Full Configuration Interaction (FCI) target eigenstate of the system. This state | ψ ⟩ {\displaystyle
Quantum computational chemistry
Quantum_computational_chemistry
Function that can be used to build the wave function of a multi-fermionic system
wavefunction in Hartree–Fock theory. In more accurate theories (such as configuration interaction and MCSCF), a linear combination of Slater determinants is needed
Slater_determinant
systems where it allows to carry out with relative ease the ensemble configuration averages. The KKR method does have a few "bills" to pay, e.g., (1) the
Korringa–Kohn–Rostoker_method
Structures of cyclohexane
equatorial substituent has no 1,3 diaxial interaction that causes steric strain, it has a Gauche interaction in which an equatorial substituent repels
Cyclohexane_conformation
Specific structure observed in X-ray absorption spectroscopy
absorption spectrum by the Coulomb interaction with the core hole. Multi-electron excitations and configuration interaction between many body final states
X-ray absorption fine structure
X-ray_absorption_fine_structure
Coefficients coupled with angular momentum
1666151. Paldus, Josef (1974). "Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular
3-j_symbol
Mechanism by which materials form into and are attracted to magnets
conducting electrons are often responsible for mediating the ferromagnetic interactions. It is therefore a challenge to develop ferromagnetic insulators, especially
Ferromagnetism
Phenomenon in atomic physics
ISSN 0029-6341. S2CID 119640917. Fano, U. (1961-12-15). "Effects of Configuration Interaction on Intensities and Phase Shifts". Physical Review. 124 (6). American
Feshbach_resonance
Physical quantity
longitudinal spin-summed total position-spread (Λ∥) computed at full configuration interaction level for the H2 diatomic molecule. The Λ∥ in the high repulsive
Total_position_spread
Theoretical chemist
orbitals; the GUGA (Graphical Unitary Group Approach) to fast configuration interaction calculations; and major contributions to coupled cluster theory
Isaiah_Shavitt
coupled cluster (CCSD & CCSD(T)), density functional theory (DFT), configuration interaction (CI), and other advanced electronic structure methods. Calculation
GAMESS_(UK)
Sladek of Charles University in Prague show that Neanderthal lower limb configuration, particularly the combination of robust knees, long heels, and short
Neanderthal_extinction
Physical theory with fields invariant under the action of local "gauge" Lie groups
mathematical configuration but to a class of configurations related to one another by this symmetry group (i.e. an orbit of configurations under the action
Gauge_theory
Quantum state with all observables independent of time
natural spin-orbitals, and convergence problems in the method of configurational interaction". Physical Review. 97 (6): 1474–1489. Bibcode:1955PhRv...97.1474L
Stationary_state
Structure of the atomic nucleus
field theory. Nowadays, it refers to a formalism analogous to the configuration interaction formalism used in quantum chemistry. Systematic measurements of
Nuclear_structure
Peyerimhoff (1937–), contributed to the development of multireference configuration interaction John Pople (1925–2004), winner of 1998 Nobel Prize in Chemistry
List of computational chemists
List_of_computational_chemists
Quantum chemistry method extending valence bond theory
methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite
Generalized_valence_bond
Primitive quantum mechanical model of electronic structure
classical expressions for the nuclear–electron and electron–electron Coulomb interactions (which can both also be represented in terms of the electron density)
Thomas–Fermi_model
Chemical radical
represented as a combination of Slater determinants. Here, the configuration interaction (CI) coefficients c 1 {\displaystyle c_{1}} and c 2 {\displaystyle
Diradicaloid
Physical model of solid metals as electron gases
model which includes a weak periodic perturbation meant to model the interaction between the conduction electrons and the ions in a crystalline solid
Nearly_free_electron_model
Chemical compound
relation to state C is theoretically justified by considering the configuration interaction between the ionic and covalent character states of similar symmetry
Xenon_monochloride
Force of attraction or repulsion between molecules and neighboring particles
intermolecular force (IMF; also secondary force) is the force that mediates interaction between molecules, including the electromagnetic forces of attraction
Intermolecular_force
American physicist (1927–2012)
completed his doctoral dissertation in 1951, titled The Effects of Configuration Interaction on the Hyperfine Structure, advised by Bernard Taub Feld at the
George_F._Koster
Molecule containing main group elements with more than eight valence electrons
Goddard, John D.; Schaefer, Henry F. (February 1981). "Analytic configuration interaction gradient studies of SH 4, sulfurane". The Journal of Chemical
Hypervalent_molecule
Topics referred to by the same term
school districts for merged districts Colonel's Island Railroad Configuration interaction singles & doubles, a variational quantum-chemical method for calculating
CISD
CONFIGURATION INTERACTION
CONFIGURATION INTERACTION
CONFIGURATION INTERACTION
CONFIGURATION INTERACTION
Girl/Female
Australian, British, English, Portuguese
Form of Marilyn; Bitter; Wished for Child; Bitter Rebellious
Boy/Male
Indian
Worshipers
Male
English
 Old French derogatory byname derived from the Old Occitan word brian, BRIAN means "maggot." Compare with another form of Brian.
Male
Egyptian
, an Egyptian prince of the blood royal.
Male
Greek
(Îαθαναήλ) Greek form of Hebrew Nethanel, NATHANAEL means "given of God" or "whom God gave." In the New Testament bible, this is the name of an apostle, probably the same person as Bartholomaios (English Bartholomew).
Girl/Female
Christian & English(British/American/Australian)
Light Complexioned
Girl/Female
Australian, Chinese, Finnish, Hebrew, Swedish
Beautiful; Companion; Friend
Girl/Female
American, British, English, Italian, Latin
Crowned with Laurels; Symbolic of Honor and Victory; Laurel Tree; Sweet Bay Tree
Boy/Male
British, Danish, Dutch, English, German, Swedish
Boar Hardness; Strong as a Boar; Brave Boar
Girl/Female
Indian, Sanskrit
Blue as the Water; Water Nymph
CONFIGURATION INTERACTION
CONFIGURATION INTERACTION
CONFIGURATION INTERACTION
CONFIGURATION INTERACTION
CONFIGURATION INTERACTION
n.
The shape and structure of anything, as distinguished from the material of which it is composed; particular disposition or arrangement of matter, giving it individuality or distinctive character; configuration; figure; external appearance.
a.
Made and operated by interaction of forces without a directing intelligence; as, a mechanical universe.
n.
The quality of correlation; reciprocation; interchange; interaction; interdependence.
n.
Mutual action or influence; interaction; as, the interplay of affection.
n.
Relative position or aspect of the planets; the face of the horoscope, according to the relative positions of the planets at any time.
n.
A planet supposed to influence one's destiny; (usually pl.) a configuration of the planets, supposed to influence fortune.
n.
The face or countenance, with respect to the temper of the mind; particular configuration, cast, or expression of countenance, as denoting character.
n.
Form, as depending on the relative disposition of the parts of a thing' shape; figure.
n.
Intermediate action.
n.
A magical figure cut or engraved under certain superstitious observances of the configuration of the heavens, to which wonderful effects are ascribed; the seal, figure, character, or image, of a heavenly sign, constellation, or planet, engraved on a sympathetic stone, or on a metal corresponding to the star, in order to receive its influence.
n.
Mutual or reciprocal action or influence; as, the interaction of the heart and lungs on each other.
n. pl.
A tribe of Indians who formerly occupied Florida, where some of them still remain. They belonged to the Creek Confideration.
n.
An effect of the interaction of the actions of two agents such that the result of the combined action is greater than expected as a simple additive combination of the two agents acting separately. Also synergism.
n.
A tidal flood which regularly or occasionally rushes into certain rivers of peculiar configuration or location, in one or more waves which present a very abrupt front of considerable height, dangerous to shipping, as at the mouth of the Amazon, in South America, the Hoogly and Indus, in India, and the Tsien-tang, in China.