AIM – (Atoms In Molecule) An analysis method bad upon the shape of the total electron density; ud to define bonds, atoms, etc. Atomic charges computed using this theory are probably the most justifiable theoretically, but are often quite different from tho from older analys, such as Mulliken populations.新片上映电影
AO – (Atomic Orbital) An orbital described by wavefunction for a single electron centered on a single atom.
AOM – (Angular Overlap Model)
AM1 – (Austin Model 1) Dewar's NDDO miempirical parameterization.
大学生英语ASE – (Aromatic Stabilization Energy)
BAC-MP4 – (Bond Additive Corrections to energies from Møller-Plest 4th order perturbation theory) empirical corrections to calculated energy bad (exponentially) on bond lengths.
Bader's analysis – e AIM
Basis Set – finite t of functions ud to approximately express the Molecular Orbital wavefunction(s) of system, normally atom centered, consisting of AOs differing in local angular momentum for each atom.
BCUT – (Burden CAS University of Texas) topological molecular similarity index of Burden.
hdcp是什么BDE – (Bond Dissociation Energy)
BSSE – (Basis Set Superposition Error) error introduced when the energy of two molecules modeled together is lower than the sum of the energies when modeled parately, becau more basis ts are available for each fragment (more degrees of freedom) during the calculation. Minimal basis ts can have less BSSE becau only diffu functions can span a to b. A particular problem for binding energies of weakly bonded molecular complexes, less with more complete basis ts.
BLYP – (Becke-Lee-Yang-Parr)英译汉在线翻译
bohr - One atomic unit of distance, equal to 0.5292 Å.
CADPAC – (Cambridge Analytical Derivatives PACkage)
otherwi什么意思
CAS – (Complete Active Space)牛津大学官网
CASPT – (Complete Active Space Perturbation Theory)
CASSCF – (Complete Active Space Self-Consistent Field) popular variant of the MCSCF method, using a specific choice of configurations. One lects a t of active orbitals and active electrons, then forms all of the configurations possible by placing the active electrons in the active orbitals, consistent with the proper spin and space symmetry requirements. Esntially equivalent to the FORS method.
CBS-QCI – (Complete Basis Set Quadratic Configuration Interaction) alternative extrapolation algorithm to complete basis t.
高考英语词汇
CC – (Coupled Cluster) A perturbation theory of electron correlation with an excited confi
guration that is "coupled" to the reference configuration. Complete to infinite order, but only for a subt of possible excitations (doubles, for CCD). Newer than CI.
CCD – (Coupled Cluster, Doubles only.) Complete to infinite order for doubles excitations.
什么是pxCCSD – (Coupled Cluster, Singles and Doubles only.) Complete to � order for singles & doubles excitations.
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CCSD(T) – (Coupled Cluster, Singles and Doubles with Triples treated approximately.) Size consistent. ΔHdiss ± 1.0 kcal/mol
CCSDT – (Coupled Cluster, Singles, Doubles and Triples)
CCSS – (Correlated Capped Small Systems) Special ca of IMOMO. See Truhlar's and Hass's work.
CEPA – (Coupled Electron Pair Approximation)
CFF – (Consistent Force Field) Class II force field bad on ab initio data developed by B
iosym Consortium/MSI.
CFMM – (Continuous Fast Multipole Method) linear scaling method for matrix formation for DFT.
CFSE – (Crystal Field Stabilization Energy)
CHA – (Chemical Hamiltonian Approach) excludes BSSE effects from wavefunction w/ BSSE free Hamiltonian.
CHF – (Coupled Hartree-Fock method)
CHELP – (CHarges from Electrostatic Potential) an attempt to obtain atomic charges by fitting the electrostatic potential to a t of atomic point charges. The key component to the CHELP method is that it is non-iterative, rather using a Lagrangian multiplier method.
chemical shift tensor – reprentation of the chemical shift. 3x3 matrix field felt in a direction induced by current due to applied field in b direction.
CI – (Configuration Interaction) The simplest variational approach to incorporate dynamic electron correlation. Combination of the Hartree-Fock configuration (Slater determinant) and a large t of other configurations is ud as a many e- basis t. The expansion coefficients are determined (in principal) by diagonalizing the Hamiltonian matrix and variationally minimizing the total energy of the CI wavefunction. Not size consistent.
