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Mixed models

The basic idea of mixed model in MIXDO/3 is the same as that used for CNDO and INDO and corrects appears in the... [Pg.283]

The mixed models used m MXDO. AMI, and PM3. are identical, because all of these three methods are derived based on XDDO. The core Hamiltonian correction due it) the in teraction of the charges between lhec uantnin mechanical region and theclassical region is... [Pg.292]

The mixed model used m ZINDO/1 is identical to that used in CXDO an d INDO if there is no d-orbital in volved in the t iian turn... [Pg.295]

The algorithms of the mixed classical-quantum model used in HyperChem are different for semi-empirical and ab mi/io methods. The semi-empirical methods in HyperChem treat boundary atoms (atoms that are used to terminate a subset quantum mechanical region inside a single molecule) as specially parameterized pseudofluorine atoms. However, HyperChem will not carry on mixed model calculations, using ab initio quantum mechanical methods, if there are any boundary atoms in the molecular system. Thus, if you would like to compute a wavefunction for only a portion of a molecular system using ab initio methods, you must select single or multiple isolated molecules as your selected quantum mechanical region, without any boundary atoms. [Pg.108]

Note The capping atoms are only supported in the semi-empirical quantum mechanics methods in HyperChem. If you want to use the mixed model in the ab mi/io method in HyperChem, you must select an entire molecule or molecules without any boundary atom between the selected and unselected regions and then carry out the calculation. [Pg.250]

The basic idea of mixed model in MINDO/3 is the same as that used for CNDO and INDO and corrects Y b, which appears in the core Hamiltonian. Because the algorithm in calculating the Coulomb interaction in MINDO/3 is different from that used in CNDO and INDO, the procedure to correct Y b is also different from that in CNDO and INDO. [Pg.283]

ZINDO/S is different from ZINDO/I because they use different algorithms in computing the Coulomb integrals. Hence the two equations used in the mixed model in ZINDO/1 are also employed... [Pg.296]


See other pages where Mixed models is mentioned: [Pg.31]    [Pg.189]    [Pg.380]    [Pg.381]    [Pg.108]    [Pg.267]    [Pg.272]    [Pg.276]    [Pg.277]    [Pg.283]    [Pg.292]    [Pg.295]    [Pg.296]    [Pg.296]    [Pg.329]    [Pg.267]    [Pg.272]    [Pg.276]    [Pg.277]    [Pg.283]    [Pg.284]    [Pg.292]    [Pg.295]    [Pg.296]    [Pg.296]   
See also in sourсe #XX -- [ Pg.380 , Pg.381 ]




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A mixed tobermorite-jennite-type model for C-S-H gel

Additional Readings Chaotic Mixing Model in Microchannels

Adsorption kinetics model mixed diffusion-kinetic-controlled

Application of mixing models

Basic mixing model

CNDO mixed model

Cell models, mixing theory

Challenges in Modeling Mixed Ionic-Covalent Glass Formers

Chondrite mixing model

Combined models, mixing

Combined models, mixing basic combinations

Combined models, mixing differences

Combined models, mixing general

Complete-Mixing Model for Gas Separation by Membranes

Complete-Mixing Model for Multicomponent Mixtures

Comprehensive mixing models

Computational mixing models

Configuration mixing model

Configuration mixing model nuclear

Configuration mixing model: a general

Configuration mixing model: a general approach to organic reactivity

Convective mixing conceptual models

Convective mixing quantitative models

Crystallization model of a well-mixed crystallizer

Damkohler numbers mixing models

Deterministic mixed lubrication model

Dispersion models, mixing

Dispersion models, mixing Peclet number, axial

Dispersion models, mixing Taylor

Dispersion models, mixing residence-time distribution

Dispersive mixing Taylor model

Dynamic model mixing process

Efficient Mixed-Model Association

Experimental mixing models

Further models of flow-mixing systems

Health system models mixed systems

Hierarchy of Stochastic Models for Well-mixed, Chemically Reacting Systems

Hypothetical mixing model

Ideal Mixing Model Comparison with the Yalkowsky and Bolton Approach

Lamellar Mixing Simulation Using the Engulfment Model

Level mixed models

Linear mixed effects model

Linear mixed effects model general

Mechanical mixing model

Micro-mixing models

Mixed Assessor Model

Mixed Conductor Model

Mixed Hansch/Free Wilson model

Mixed conduction model

Mixed dynamic model

Mixed effect modeling

Mixed effects model repeated measures

Mixed equilibrium-dynamic modeling

Mixed farm model

Mixed flow models

Mixed linear models

Mixed micelles model

Mixed model approaches

Mixed optimization models

Mixed potential model

Mixed side-pore diffusion model

Mixed-Integer Programming Models

Mixed-integer nonlinear programming MINLP modeling

Mixed-model production

Mixed-potential sensors modeling

Mixed-valence Piepho-Krausz-Schatz model

Mixed-valence complexes Hush model

Mixed-valence complexes Hush model parameters

Mixed-valence complexes coupling model

Mixing Concepts and Models

Mixing Models Reactors with Ideal Flows

Mixing Rules from Models for Excess Gibbs Energy

Mixing cell model

Mixing equipment model

Mixing length model

Mixing length turbulence model

Mixing model (cationic polymer

Mixing model, quantification

Mixing models

Mixing models

Mixing models Seawater

Mixing models physical

Mixing process behavioral model

Mixing process model assumptions

Mixing process modeling

Mixing reaction model

Mixing tanks in series model

Mixing thermodynamic models

Mixing-Length Models for Turbulent Transport

Mixing-Model Examples

Mixing-cell data, model fitting

Mixing-cell experiments, models

Mixture mixing model

Model Flory-Huggins, polymer mixing

Model development, mixed micelle

Model development, mixed micelle formation

Model mixed effects

Model mixed hydrophobic—polar

Model mixed micellization

Model perfect mixing membrane

Model solids mixing

Model viscous mixing

Model well-mixed cell

Modeling mixing

Modeling mixing

Modeling nonlinear mixed effects

Modeling of Nonideal Flow or Mixing Effects on Reactor Performance

Modeling of the mixing process

Models Explicitly Accounting for Mixing

Models MSMPR (mixed-suspension

Models convective mixing

Models mixed kinetics

Models mixed-product removal)

Models mixing during precipitation

Molecular mixing models

Molecular mixing models constraints

Molecular mixing models desirable properties

Molecular mixing models linearity

Nonlinear Mixed Effects Models Theory

Nonlinear Mixed Model

Nonlinear mixed effects model

Nonlinear mixed effects model NONMEM)

Nonlinear mixed effects models parameter estimation methods

Nonlinear mixed effects models statistical

Nonlinear mixed effects models structural

One-Dimensional Model with Axial Mixing

Organic matter isotopic mixing models

Oxide model, mixed-valence

Perfect Mixing Model

Perfect mixing, model for

Perfect mixing, reactor model (

Phenomenological model for turbulent mixing

Plug flow, mixing model

Plug flow, mixing model residence-time distribution

Population modeling nonlinear mixed effects

Prandtl’s mixing length model

Proposed model of a mixing mechanism

RANS models for scalar mixing

Rapid mixing model

Reaction/diffusion model mixing theory

Reactive mixing, closure models

Reactivity, organic, a general approach to: the configuration mixing model

Reactor mixing models

Reactor models mixed-flow

Reactor models, applications perfect mixing

Regular solution model mixing enthalpy

Regular solution model mixing entropy

Repeated-measures mixed models

Reverse osmosis complete-mixing model

Risk assessment mixed-model mixture

SPBEDRTD - Spouted Bed Reactor Mixing Model

Segregated flow model, mixing

Separation model, pseudo-phase, nonideal mixed micellization

Simple model for mixed surfactant solutions

Site-mixing model

Solids mixing modeling

Structure of Nonlinear and Mixed-Integer Optimization Models

Surface mixed sediment layer model

Surfactants nonideal mixed monolayer model

TUBEMIX - Non-Ideal Tube-Tank Mixing Model

Testing the model by mixed tasks in patients with monohemispheric brain lesion

The General Linear Mixed Effects Model

The Nonlinear Mixed Effects Model

Turbulence model Prandtl mixing length

Turbulent flow modeling mixing length model

Turbulent mixing model

Turbulent mixing model description

Udenfriend System A Model for Mixed Function Oxidase

Vapor-Liquid Equilibrium Modeling with Two-Parameter Cubic Equations of State and the van der Waals Mixing Rules

Vertical mixing, continuous model

Viscous immiscible liquid mixing model

Well-Mixed Reactor or One-Box Model

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