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ChemOffice.Com - CambridgeSoft

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Administrator<br />

Mol_ID field 287<br />

Molar Refractivity, ChemProp Pro 207<br />

Molecular Design Limited MolFile (.mol) 120<br />

Molecular Dynamics 139<br />

example 156<br />

job type tab 155<br />

overview 154<br />

settings 155<br />

simulation 138<br />

Molecular electrostatic potential 98<br />

Molecular electrostatic potential surface<br />

calculation types required 93<br />

definition 98<br />

dialog 98<br />

Molecular formula queries see Searching, for formulas<br />

Molecular formula searches see Searching, for formulas<br />

Molecular Formula, ChemProp Std 206<br />

Molecular mechanics<br />

applications summary 127<br />

brief theory 131<br />

force-field 132<br />

limitations 126<br />

parameters 131<br />

speed 127<br />

uses 127<br />

Molecular orbitals 98<br />

Molecular orbitals, calculation types required 93<br />

Molecular orbitals, definition 98<br />

Molecular shape 98<br />

Molecular surface displays 91<br />

Molecular surfaces 184<br />

calculation types 92<br />

definition 184<br />

dots surface type 94<br />

grid 95<br />

overview 91<br />

smoothness 95<br />

solid surface type 94<br />

translucent surface type 94<br />

types available from extended Hückel 93<br />

types available from Gaussian 93<br />

Molecular surfaces 184 (continued)<br />

types available from MOPAC 93<br />

viewing 44<br />

wire mesh surface type 94<br />

Molecular Weight field 287<br />

Molecular Weight, ChemProp Std 206<br />

Molecular weight, searching by 375<br />

Moments of Inertia, ChemProp Std 206<br />

Monochrome 116<br />

MOPAC 635<br />

aaa file 172<br />

about 5<br />

approximations 143<br />

background 675<br />

compute properties command 180<br />

create input file command 173<br />

file formats 120<br />

FORTRAN format 637<br />

general tab 177<br />

graph file format 122<br />

Hamiltonians 144, 163<br />

history 675<br />

Hyperfine Coupling Constants 177<br />

methods, choosing 144, 163<br />

minimizing energy 176<br />

minimum RMS gradient 176<br />

molecular surface types available 93<br />

optimize to transition state 178<br />

out file 172<br />

overview 161<br />

parameters, editing 676<br />

properties 181<br />

property server 209<br />

references 675<br />

repeating jobs 174<br />

RHF 177<br />

running input files 173<br />

server 209<br />

specifying electronic state 168<br />

specifying keywords 166, 177<br />

troubleshooting 172<br />

UHF 177<br />

xxii•<br />

<strong>CambridgeSoft</strong>

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