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Molecular calculated

Jones R O 1987 Molecular calculations with the density functional formalism Advances in Chemicai Physics vol LXVIl, ed K P Lawley (New York Wiley-Interscience) pp 413-37... [Pg.2198]

The simplest approximation to the complete problem is one based only on the electron density, called a local density approximation (LDA). For high-spin systems, this is called the local spin density approximation (LSDA). LDA calculations have been widely used for band structure calculations. Their performance is less impressive for molecular calculations, where both qualitative and quantitative errors are encountered. For example, bonds tend to be too short and too strong. In recent years, LDA, LSDA, and VWN (the Vosko, Wilks, and Nusair functional) have become synonymous in the literature. [Pg.43]

Gaussian basis sets for molecular calculations S. Huzinaga, Ed., Elsevier, Amsterdam (1984). [Pg.90]

J. Andzelm, M. Kobukowski, E. Radzio-Andzelm, Y. Sakai, H. Tatewaki, Gau.s.sian Ba.sis Sets for Molecular Calculations S. Huzinaga, Ed., Elsevier, Amsterdam (1984). [Pg.238]

There has not been as much progress computing the properties of crystals as for molecular calculations. One property that is often computed is the bulk modulus. It is an indication of the hardness of the material. [Pg.270]

In principal, synthesis route prediction can be done from scratch based on molecular calculations. However, this is a very difficult task since there are so many possible side reactions and no automated method for predicting all possible products for a given set of reactants. With a large amount of work by an experienced chemist, this can be done but the difficulty involved makes it seldom justified over more traditional noncomputational methods. Ideally, known reactions should be used before attempting to develop unknown reactions. Also, the ability to suggest reasonable protective groups will make the reaction scheme more feasible. [Pg.277]

Setting up liquid simulations is more complex than molecular calculations. This is because the issues mentioned in this chapter must be addressed. At least the first time, researchers should plan on devoting a significant amount of work to a liquid simulation project. [Pg.305]

A semiempirical crystal band structure program, called BZ, is bundled with MOPAC 2000. There is also a utility, referred to as MAKPOL, for generating the input for band structure calculations with BZ. With the use of MAKPOL, the input for band-structure computations is only slightly more complicated than that for molecular calculations. [Pg.343]

McLean, A.D. Chandler, G.S. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=ll-18 J. Chem. Phys. 72 5639-5648, 1980. [Pg.110]

Usually, contractions are determined from atomic SCFcalculations. In these calculations one uses a relatively large basis of uncontracted Gaussians, optimizes all exponents, and determines the SCF coefficients of each of the derived atomic orbitals. The optimized exponents and SCF coefficients can then be used to derive suitable contraction exponents and contraction coefficients for a smaller basis set to be used in subsequent molecular calculations. [Pg.254]

Gaussian Basis Functions for use in Molecular Calculations III Contraction of (10s, 6p) Atomic Basis Sets for the First-Row Atoms T. FI. Dunning, Jr... [Pg.169]

The primitive GTOs with exponents 18050.0 through 0.2558 are Is type, and the remainder are 2p type. The two most diffuse s functions (those with exponents 0.7736 and 0.2558) are the main components of the 2s STO, and they are allowed to vary freely in molecular calculations. The Is primitive with exponent 2.077 turns out to make substantial contributions to both the atomic Is and 2s orbitals, so that one is also left free. The remaining seven distinct primitive Is GTOs describe the atomic Is orbital, and a careful examination of the ratios of their... [Pg.169]

Ab initio ECPs are derived from atomic all-electron calculations, and they are then used in valence-only molecular calculations where the atomic cores are chemically inactive. We start with the atomic HF equation for valence orbital Xi whose angular momentum quantum number is 1 ... [Pg.172]

A similar detailed molecular calculation is not available for organic polymers nevertheless, some qualitative analogy could be made with the preceding results... [Pg.104]

F. B. van Duijneveldt, Gaussian basis sets for the atoms H - Ne for use in molecular calculations, Technical Report Report RJ 945, IBM Research Laboratory San Jose, 1971. [Pg.192]

There is a variety of motivations for using molecular calculations, some of which are of interest for the future evolution of theoretical chemistry. [Pg.11]

S.Huzinaga. Gaussian basis sets For molecular calculations. Physical Sciences data 16, Elsevier, 1984. [Pg.37]

Recently, we have developed a full theoretical treatment of electron capture processes involving an ab initio molecular calculation of the potential energy curves and of the radial and rotational couplings followed, according to the collision energy range concerned, by a semi-classical [21-23] orquantal [24] collision treatment. [Pg.333]

As far as the molecular calculation is concerned, the use of an ab initio method is necessary for an adequate representation of the open-shell metastable N (ls2s) + He system with four outer electrons. The CIPSI configuration interaction method used in this calculations leads to the same rate of accuracy as the spin-coupled valence bond method (cf. the work on by Cooper et al. [19] or on NH" + by Zygelman et al. [37]). [Pg.346]


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See also in sourсe #XX -- [ Pg.377 ]

See also in sourсe #XX -- [ Pg.26 ]




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1,3,5-hexatriene molecular orbital calculation

2.3- Pyridyne molecular orbital calculations for

AMI molecular orbital calculation

Ab initio calculations of molecular orbital energies

Ab initio molecular calculations

Ab initio molecular orbital calculations

Acidities, from molecular orbital calculations

Adsorption molecular-statistical calculation

Alkylation molecular orbital calculation

Alkynyl molecular orbital calculations

An Early Molecular Dynamics Attempt at Calculating Solvation Number

And molecular orbital calculations

Anomeric effect molecular-orbital calculations

B3LYP calculations molecular associations

Basic Equations Used in Molecular Dynamics Calculations

Basis Set Convergence in Molecular Calculations

Basis Sets for the Calculation of Molecular Properties

Basis sets in molecular calculations

Benchmark Calculations for Molecular Systems—Energy and Geometry

Beyond Molecular Electronic Calculations

Bicyclo nonane molecular mechanics calculation

Bonding description molecular orbital calculations

Butane molecular mechanics calculation

CHARMm molecular mechanics calculations

CNDO molecular orbital calculations

Calculated Molecular Properties and Multivariate Statistical Analysis in Absorption Prediction

Calculated lattice energies of molecular crystals

Calculated molecular descriptor

Calculated molecular ground-state

Calculated molecular properties

Calculated versus measured molecular

Calculating Molecular Properties Using ab initio Quantum Mechanics

Calculating number average molecular

Calculation and Application of Molecular Interaction Fields

Calculation from molecular parameters

Calculation molecular modelling

Calculation of Atomic, Molecular, and Ionic Mass

Calculation of Molecular Formulas

Calculation of molecular electronic wave functions and energies

Calculation of molecular electrostatic

Calculation of molecular electrostatic potentials

Calculation of molecular structures

Calculation of molecular weight

Calculation of the Molecular Interaction Field

Calculation of the exciton states in molecular crystals

Calculation theory, molecular dynamics simulation

Calculation using molecular orbital

Calculation using molecular orbital theory

Calculations differential molecular weight

Calculations molecular formulas

Calculations molecular mass

Calculations molecular mechanics “strain

Calculations molecular ratios

Calculations of Molecular Quadratic Hyperpolarizabilities

Change transfer mechanism molecular calculations

Chemical adsorption molecular, calculation

Closed-shell molecular orbitals calculations

Comparative molecular field analysis property calculations

Copper complexes molecular orbital calculations

Cyclopentenones molecular orbital calculations

DV-Xa molecular orbital calculation

Density functional theory molecular calculations

Direct molecular dynamics semiclassical calculation

Electron density, calculation by molecular

Electrons in Molecular Calculations

Energy Calculations Based on Molecular Models

Energy levels molecular orbital calculations

Energy transfer, molecular dyes in zeolite probability calculations

Example calculations molecular characteristics

Extended Hiickel molecular orbital calculations

Extended Hiickel molecular orbital method calculation procedure

Extended Huckel molecular orbital calculations, transition metal

Fenske-Hall molecular orbital calculations

Ferrocene molecular mechanics calculations

Ferrocene molecular orbital calculations

Force Fields and Molecular Mechanics Calculations

Force calculations, tight-binding molecular

Force calculations, tight-binding molecular dynamics

Force field for molecular mechanic calculations

Force-field methods, calculation of molecular structure and energy

Formula weight calculating from molecular models

Free-molecular momentum calculations

H2O Molecular Orbital Calculation in C2v Symmetry

Hartree-Fock molecular calculation

Helium molecular calculations

Heteronuclear diatomic molecule molecular orbital calculations

Highest occupied molecular orbital calculation

Hiickel molecular orbital calculations description

Hiickel molecular orbital calculations, for

Hiickel molecular-orbital calculation

Homonuclear diatomic molecules molecular orbital calculations

How to calculate molecular geometry

Htickel molecular orbital calculation

Huckel molecular orbital calculations

Huckel molecular orbital calculations, extended

Huckel molecular orbital calculations, for

Hybrid quantum mechanical/molecular mechanics calculations

INDO molecular orbital calculation

Initial Detailed Molecular Orbital Calculations

Iodination molecular orbital calculation

Lattice energy calculation molecular dynamics

Lattice energy calculation molecular mechanics

Lennard-Jones potential energy function molecular dynamics calculations

Lipophilicity calculation from molecular

MINDO/3 molecular orbital calculations

Mesomeric betaines molecular orbital calculations

Metallocenes molecular mechanics calculations

Metallocenes molecular orbital calculations

Methods molecular mechanics calculations

Minimum energy conformations molecular mechanics calculation

Molecular Computers Supermolecules that can Think and Calculate

Molecular DHF calculations

Molecular Orbital Calculations on the

Molecular Refraction Experiment and Calculation

Molecular Rydberg states calculation method

Molecular adsorption calculations

Molecular alternate calculation method

Molecular calculated for

Molecular calculated structural parameters

Molecular calculated vibrational spectra

Molecular calculations

Molecular calculations

Molecular calculations, /3-lactam reactivity

Molecular cluster, calculations

Molecular complex calculations

Molecular compounds calculating

Molecular crystals energy calculations

Molecular density functional ZORA EFG calculations

Molecular diffusion, calculating

Molecular diffusivity, calculation

Molecular dipole moment, calculation

Molecular dynamics calculation surface

Molecular dynamics calculations

Molecular dynamics orbital calculations

Molecular dynamics protonated hydrate calculations

Molecular dynamics simulation calculation techniques

Molecular dynamics simulation free energy calculations

Molecular dynamics trajectory calculation

Molecular dynamics/simulation quantum chemical calculations

Molecular eigenstates calculation

Molecular electrostatic potentials calculation

Molecular energies, calculated

Molecular energy calculations

Molecular engineering calculations using

Molecular formulas calculating formula weight from

Molecular geometry, calculations

Molecular mechanics Quantum mechanical calculations

Molecular mechanics calculations

Molecular mechanics calculations general considerations

Molecular mechanics calculations, cation

Molecular mechanics calculations, model

Molecular mechanics calculations, structural

Molecular mechanics calculations, structural effects

Molecular mechanics strain energy calculations

Molecular modehng calculations

Molecular modeling affinity calculation

Molecular modeling calculations

Molecular modeling semiempirical calculations

Molecular modeling spectra calculations

Molecular orbital calculation-constrained

Molecular orbital calculation-constrained electron diffraction

Molecular orbital calculations

Molecular orbital calculations CNDO methods

Molecular orbital calculations Huckel approximations

Molecular orbital calculations bimolecular reactions

Molecular orbital calculations clusters

Molecular orbital calculations conjugation

Molecular orbital calculations dissociation energy

Molecular orbital calculations electronic structures

Molecular orbital calculations ethylene molecules

Molecular orbital calculations for

Molecular orbital calculations gold clusters

Molecular orbital calculations ligand geometry

Molecular orbital calculations limits

Molecular orbital calculations multiple electronic states

Molecular orbital calculations nickel

Molecular orbital calculations of transition state geometries

Molecular orbital calculations organic radical ions

Molecular orbital calculations silver

Molecular orbital calculations singlet carbenes

Molecular orbital calculations solvent effect

Molecular orbital calculations species

Molecular orbital calculations thermochemistry

Molecular orbital calculations titanium

Molecular orbital calculations triplet carbenes

Molecular orbital calculations, acidities

Molecular orbital calculations, gases

Molecular orbital calculations, light

Molecular orbital calculations, light method

Molecular orbital calculations, transition metal

Molecular orbital diagrams, calculated

Molecular orbital theory calculation

Molecular orbital theory properties calculable

Molecular orbitals calculating

Molecular orbitals first principles calculations

Molecular orbitals quantitative calculations

Molecular orientation calculation

Molecular partition function calculation

Molecular potential calculations

Molecular potential semiempirical calculation

Molecular properties calculating

Molecular properties, calculation

Molecular scattering calculations, selection

Molecular size calculation

Molecular size calculation oligomers

Molecular size calculation structures

Molecular stopping power calculation

Molecular structure and energy calculation of, by force-field

Molecular structure and energy, calculation of, by force-field methods

Molecular structure calculation

Molecular structure calculation versus experiment

Molecular surface, calculating

Molecular systems nuclear motion calculations, research

Molecular volume calculated

Molecular volume, calculating

Molecular wavefunctions, calculation

Molecular weight calculating

Molecular weight distribution calculation

Molecular weight, Calculation Determination

Molecular weight, calculation

Molecular-dynamic calculations for

Molecular-dynamics calculations, zinc

Molecular-level modeling calculations

Molecular-orbital calculations 1,2-migrations

Molecular-orbital calculations 1.2- shifts

Molecular-orbital calculations 1.3- dipolar

Molecular-orbital calculations Beckmann rearrangement

Molecular-orbital calculations Claisen rearrangement

Molecular-orbital calculations Diels-Alder reactions

Molecular-orbital calculations Subject

Molecular-orbital calculations acylation rates of amines

Molecular-orbital calculations addition

Molecular-orbital calculations addition reactions

Molecular-orbital calculations allyl systems

Molecular-orbital calculations anionic

Molecular-orbital calculations anions

Molecular-orbital calculations azidopyrrolines

Molecular-orbital calculations aziridines

Molecular-orbital calculations benzobicyclooctadiene

Molecular-orbital calculations benzynes

Molecular-orbital calculations bromination

Molecular-orbital calculations carbanions

Molecular-orbital calculations carbenes

Molecular-orbital calculations complexes

Molecular-orbital calculations cycloaddition

Molecular-orbital calculations cyclopropanes

Molecular-orbital calculations cyclopropene

Molecular-orbital calculations cyclopropenes

Molecular-orbital calculations deprotonation

Molecular-orbital calculations dimerization

Molecular-orbital calculations electrocyclic reactions

Molecular-orbital calculations electrophilic addition

Molecular-orbital calculations electrophilic aromatic

Molecular-orbital calculations elimination reactions

Molecular-orbital calculations formation

Molecular-orbital calculations heterocyclic

Molecular-orbital calculations interconversion

Molecular-orbital calculations isomerizations

Molecular-orbital calculations isotope effects

Molecular-orbital calculations on:

Molecular-orbital calculations pericyclic reactions

Molecular-orbital calculations polymerization

Molecular-orbital calculations protonation

Molecular-orbital calculations reactions

Molecular-orbital calculations rearrangement

Molecular-orbital calculations retro

Molecular-orbital calculations ring opening

Molecular-orbital calculations structure

Molecular-orbital calculations substitution

Molecular-orbital calculations surface

Molecular-orbital calculations tautomerism

Molecular-orbital calculations, nomenclature

Molecular-orbital calculations, pyranose

Molecular-orbital calculations, tailoring

Molybdenum complexes molecular orbital calculations

Nitrogen ions molecular calculations

Number-average molecular weight calculation

Number-averaged molecular weight calculation

Numerical calculations Continuity equation, molecular systems

Numerical solution calculated average molecular weight

Open-shell molecular orbitals calculations

Optical activity molecular mechanics calculation

Perturbational molecular orbital calculations

Platinum complexes molecular orbital calculations

Porous materials molecular simulation calculations

Potential energy calculations, molecular

Potential energy calculations, molecular structure determination

Prediction and Calculation of Molecular Properties

Quantum chemical calculation molecular cluster model

Quantum chemical calculations semiempirical molecular orbital

Quantum chemical calculations, molecular

Quantum chemical calculations, molecular modeling

Quantum molecular dynamics calculations

Radical detection molecular orbital calculations

Relativistic Methods for Molecular Calculations and Diatomic Gold Compounds

Restrained molecular dynamics calculation

Scf molecular orbital calculations

Semi-empirical molecular orbital calculations

Semiempirical molecular orbital calculations

Silicon molecular dynamics calculation

Single coordinate model, molecular calculation

Spectral density functions, molecular dynamics calculations

Spin Hamiltonians calculation from molecular orbitals

Surface pressure molecular dynamics calculations

Symmetry, and molecular orbital calculations

The Calculation of Molecular Partition Functions

The LiH molecule approximate molecular orbital calculations

The Use of Pseudopotentials in Molecular Calculations

Tight-binding molecular dynamics structure calculations

Types of Molecular Orbital Calculations

Vacuum molecular dynamics simulation energy calculations

What Are Monte Carlo and Molecular Dynamics Calculations

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