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Multireference Configuration Interaction
In quantum chemistry, the multireference configuration interaction (MRCI) method consists of a configuration interaction expansion of the eigenstates of the electronic molecular Hamiltonian in a set of Slater determinants which correspond to excitations of the ground state electronic configuration but also of some excited states. The Slater determinants from which the excitations are performed are called reference determinants. The higher excited determinants (also called configuration state functions (CSFs) or shortly configurations) are then chosen either by the program according to some perturbation theoretical ansatz according to a threshold provided by the user or simply by truncating excitations from these references to singly, doubly, ... excitations resulting in MRCIS, MRCISD, etc. For the ground state using more than one reference configuration means a better electronic correlation, correlation and so a lower energy. The problem of size consistency, size inconsistency ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Semi-empirical Quantum Chemistry Method
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted. In order to correct for this loss, semi-empirical methods are parametrized, that is their results are fitted by a set of parameters, normally in such a way as to produce results that best agree with experimental data, but sometimes to agree with Ab initio quantum chemistry methods, ''ab initio'' results. Type of simplifications used Semi-empirical methods follow what are often called empiric ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of Molecule, molecules, Material, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed Wave function, wave functions as well as to observable properties such as structures, spectra, and Thermodynamics, thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the Quantization (physics), quantization of energy on a molecular scale can be obtained ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ansatz
In physics and mathematics, an ansatz (; , meaning: "initial placement of a tool at a work piece", plural ansatzes or, from German, ansätze ; ) is an educated guess or an additional assumption made to help solve a problem, and which may later be verified to be part of the solution by its results. Use An ansatz is the establishment of the starting equation(s), the theorem(s), or the value(s) describing a mathematical or physical problem or solution. It typically provides an initial estimate or framework to the solution of a mathematical problem, and can also take into consideration the boundary conditions (in fact, an ansatz is sometimes thought of as a "trial answer" and an important technique in solving differential equations). After an ansatz, which constitutes nothing more than an assumption, has been established, the equations are solved more precisely for the general function of interest, which then constitutes a confirmation of the assumption. In essence, an ansatz makes ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Configuration Interaction
Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, ''configuration'' simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), ''interaction'' means the mixing (interaction) of different electronic configurations (states). Due to the long CPU time and large memory required for CI calculations, the method is limited to relatively small systems. In contrast to the Hartree–Fock method, in order to account for electron correlation, CI uses a variational wave function that is a linear combination of configuration state functions (CSFs) built from spin orbitals (denoted by the superscript ''SO''), : \Psi = \sum_ c_ \Phi_^ = c_0\Phi_0^ + c_1\Phi_1^ + where � ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Sigrid D
Sigrid is a Scandinavian given name for women from Old Norse ''Sigríðr'', composed of the elements ''sigr'' "victory" and ''fríðr'' "beautiful". Common short forms include Siri, Sigga, Sig, and Sigi. An Estonian and Finnish variant is Siiri Siiri is an Estonian language, Estonian and Finnish language, Finnish feminine given name derived from the Old Norse name Sigríðr. It is a cognate of the modern Scandinavia, Scandinavian name Sigrid. People named Siiri include: *Siiri Angerk .... The Latvian version of the name is Zigrīda. People * Sigrid (singer), Norwegian singer * Princess Sigrid of Sweden, Swedish princess * Sigrid Alegría, Chilean actress * Sigrid Alexandersen (born 1995), Norwegian orienteer * Sigrid Agren, French fashion model * Sigrid Banér, Swedish letter writer * Sigrid Andrea Bernardo, Filipino screenwriter and director * Sigrid Björkegren (1845 – 1936), Swedish entrepreneur * Sigrid Borge (born 1995), Norwegian javelin thrower * S ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Robert Buenker
The name Robert is an ancient Germanic given name, from Proto-Germanic "fame" and "bright" (''Hrōþiberhtaz''). Compare Old Dutch ''Robrecht'' and Old High German ''Hrodebert'' (a compound of '' Hruod'' () "fame, glory, honour, praise, renown, godlike" and ''berht'' "bright, light, shining"). It is the second most frequently used given name of ancient Germanic origin.Reaney & Wilson, 1997. ''Dictionary of English Surnames''. Oxford University Press. It is also in use as a surname. Another commonly used form of the name is Rupert. After becoming widely used in Continental Europe, the name entered England in its Old French form ''Robert'', where an Old English cognate form (''Hrēodbēorht'', ''Hrodberht'', ''Hrēodbēorð'', ''Hrœdbœrð'', ''Hrœdberð'', ''Hrōðberχtŕ'') had existed before the Norman Conquest. The feminine version is Roberta. The Italian, Portuguese, and Spanish form is Roberto. Robert is also a common name in many Germanic languages, including Eng ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Size Consistency
In quantum chemistry, size consistency and size extensivity are concepts relating to how the behaviour of quantum-chemistry calculations changes with the system size. Size consistency (or strict separability) is a property that guarantees the consistency of the energy behaviour when interaction between the involved molecular subsystems is nullified (for example, by distance). Size extensivity, introduced by Bartlett, is a more mathematically formal characteristic which refers to the correct (linear) scaling of a method with the number of electrons. Let A and B be two non-interacting systems. If a given theory for the evaluation of the energy is size-consistent, then the energy of the supersystem A + B, separated by a sufficiently large distance such that there is essentially no shared electron density, is equal to the sum of the energy of A plus the energy of B taken by themselves: E(A + B) = E(A) + E(B). This property of size consistency is of particular importance to obta ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic Correlation
Electronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons. Atomic and molecular systems Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants. The single-determinant approximation does not take into account Coulomb correlation, leading to a total electronic energy different from the exact solution of the non-relativistic Schrödinger equation within the Born–Oppenheimer approximation. Therefore, the Hartree–Fock limit is always above this exact energy. The difference is called the ''correlation energy'', a term coined by Löwdin. The concept of the correlation energy was studied earlier by Wigner. A certain amount of electron ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Perturbation Theory
In mathematics and applied mathematics, perturbation theory comprises methods for finding an approximate solution to a problem, by starting from the exact solution of a related, simpler problem. A critical feature of the technique is a middle step that breaks the problem into "solvable" and "perturbative" parts. In regular perturbation theory, the solution is expressed as a power series in a small parameter The first term is the known solution to the solvable problem. Successive terms in the series at higher powers of \varepsilon usually become smaller. An approximate 'perturbation solution' is obtained by truncating the series, often keeping only the first two terms, the solution to the known problem and the 'first order' perturbation correction. Perturbation theory is used in a wide range of fields and reaches its most sophisticated and advanced forms in quantum field theory. Perturbation theory (quantum mechanics) describes the use of this method in quantum mechanics. T ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Configuration Interaction
Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, ''configuration'' simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), ''interaction'' means the mixing (interaction) of different electronic configurations (states). Due to the long CPU time and large memory required for CI calculations, the method is limited to relatively small systems. In contrast to the Hartree–Fock method, in order to account for electron correlation, CI uses a variational wave function that is a linear combination of configuration state functions (CSFs) built from spin orbitals (denoted by the superscript ''SO''), : \Psi = \sum_ c_ \Phi_^ = c_0\Phi_0^ + c_1\Phi_1^ + where � ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Configuration State Function
In quantum chemistry, a configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants. A CSF must not be confused with a configuration. In general, one configuration gives rise to several CSFs; all have the same total quantum numbers for spin and spatial parts but differ in their intermediate couplings. Definition A configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants. It is constructed to have the same quantum numbers as the wavefunction, \Psi, of the system being studied. In the method of configuration interaction, the wavefunction can be expressed as a linear combination of CSFs, that is in the form \Psi = \sum_k c_k \psi_k where \psi_k denotes the set of CSFs. The coefficients, c_k, are found by using the expansion of \Psi to compute a Hamiltonian matrix. When this is diagonalized, the eigenvectors are chosen as the expansion coefficients. CSFs rather than just Slater determinants can also ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
