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\indexentry{klamt@{\bf Klamt, Andreas}}{v}
\indexentry{Danilof@{\bf Danilof, V. I.}}{v}
\indexentry{Kurtz@{\bf Kurtz, Henry, A.}}{v}
\indexentry{Korambath@{\bf Korambath, Prakashan}}{v}
\indexentry{LaTeX}{v}
\indexentry{molecular orbitals}{1}
\indexentry{force constants}{1}
\indexentry{radicals}{1}
\indexentry{ions}{1}
\indexentry{polymers}{1}
\indexentry{transition state}{1}
\indexentry{CDC}{1}
\indexentry{Data General}{1}
\indexentry{Gould}{1}
\indexentry{DEC}{1}
\indexentry{CRAY--XMP}{1}
\indexentry{supercomputers}{1}
\indexentry{IBM PC-AT}{1}
\indexentry{Localized orbitals}{2}
\indexentry{MOPAC!copyright}{2}
\indexentry{QCPE address}{2}
\indexentry{MOPAC!cost}{2}
\indexentry{VAX}{2}
\indexentry{Dewar research group}{3}
\indexentry{MOPAC!development}{3}
\indexentry{VAX}{4}
\indexentry{HELP}{4}
\indexentry{DRAW program}{4}
\indexentry{Program!DENSITY}{4}
\indexentry{DENSITY}{4}
\indexentry{MOHELP}{4}
\indexentry{Program!MOHELP}{4}
\indexentry{Program!MOSOL}{4}
\indexentry{MOSOL}{4}
\indexentry{data!for ethene}{5}
\indexentry{keywords!specification}{6}
\indexentry{data!layout}{6}
\indexentry{data!for polytetrahydrofuran}{6}
\indexentry{polymers!data for}{6}
\indexentry{\&}{12}
\indexentry{+}{13}
\indexentry{0SCF}{13}
\indexentry{1ELECTRON}{13}
\indexentry{1SCF}{13}
\indexentry{AIDER}{13}
\indexentry{AIGIN}{14}
\indexentry{AIGOUT}{14}
\indexentry{ANALYT}{14}
\indexentry{AM1}{14}
\indexentry{BAR}{14}
\indexentry{BIRADICAL}{14}
\indexentry{BONDS}{15}
\indexentry{C.I.}{15}
\indexentry{CHARGE}{16}
\indexentry{DCART}{17}
\indexentry{DEBUG}{17}
\indexentry{DENOUT}{17}
\indexentry{DENSITY (0)}{17}
\indexentry{POLAR}{28}
\indexentry{symmetry functions!defined}{35}
\indexentry{data!tabs in}{41}
\indexentry{data!commas in}{41}
\indexentry{internal coordinate definition}{41}
\indexentry{coordinates!internal to Cartesian}{42}
\indexentry{coordinates!Cartesian}{42}
\indexentry{Gaussian coordinates}{42}
\indexentry{geometry!flags for}{43}
\indexentry{isotopes!specification of}{44}
\indexentry{elements!specification of}{44}
\indexentry{MNDO!elements in}{44}
\indexentry{AM1!elements in}{44}
\indexentry{sparkles}{45}
\indexentry{capped bonds}{45}
\indexentry{grid map}{46}
\indexentry{reaction coordinate!specification}{46}
\indexentry{coordinates!examples}{46}
\indexentry{data!for polythene}{47}
\indexentry{data!MNRSD1!input}{49}
\indexentry{data!MNRSD1!output}{50}
\indexentry{version number!of MOPAC}{52}
\indexentry{MOPAC!version number}{52}
\indexentry{data!TESTDATA!input}{55}
\indexentry{THERMO!example of}{55}
\indexentry{data!TESTDATA!output}{56}
\indexentry{force constants}{61}
\indexentry{zero point energy}{61}
\indexentry{mass-weighted coordinates}{62}
\indexentry{normal coordinate analysis}{62}
\indexentry{vibrational analysis}{62}
\indexentry{PATH calculation}{63}
\indexentry{coordinates!Gaussian!example}{66}
\indexentry{CONH linkage}{67}
\indexentry{analytical derivatives}{68}
\indexentry{boyd@{\bf Boyd, Donald B.}}{69}
\indexentry{dihedral angle coherency}{71}
\indexentry{klyne@{\bf Klyne and Prelog}}{71}
\indexentry{hirano@{\bf Hirano, Tsuneo}}{71}
\indexentry{Boltzmann constant}{71}
\indexentry{constants!physical}{71}
\indexentry{definitions!Boltzmann constant}{71}
\indexentry{definitions!velocity of light}{71}
\indexentry{gas constant, R}{71}
\indexentry{Ab initio total energies}{72}
\indexentry{partition function}{72}
\indexentry{energy}{72}
\indexentry{entropy}{72}
\indexentry{heat capacity}{72}
\indexentry{Gibbs free energy}{74}
\indexentry{heat of formation}{74}
\indexentry{coordinates!reaction}{76}
\indexentry{gordon@{\bf Gordon, Mark}}{76}
\indexentry{DRC!background}{76}
\indexentry{DRC!definition}{76}
\indexentry{liquids}{77}
\indexentry{kinetic energy!damping}{77}
\indexentry{DRC!conservation of momentum}{77}
\indexentry{IRC!definition}{78}
\indexentry{DRC!dummy atoms in}{79}
\indexentry{IRC!keywords for}{79}
\indexentry{IRC!example of}{80}
\indexentry{IRC!example of restart}{80}
\indexentry{DRC!keyword options}{81}
\indexentry{KINETIC}{81}
\indexentry{reduced mass}{82}
\indexentry{force constant}{82}
\indexentry{H--PRIORITY}{85}
\indexentry{frame!description of}{86}
\indexentry{MECI!description of}{87}
\indexentry{Jensen@{\bf Jensen, Frank}}{94}
\indexentry{Taylor expansion}{94}
\indexentry{Hessian}{94}
\indexentry{Eigenvector!following}{94}
\indexentry{OMIN}{94}
\indexentry{NONR}{94}
\indexentry{RSCAL}{94}
\indexentry{RMIN}{95}
\indexentry{RMAX}{95}
\indexentry{CYCLE}{95}
\indexentry{MODE}{95}
\indexentry{Franck-Condon}{96}
\indexentry{Photoexcitation energy}{96}
\indexentry{Fluorescence}{97}
\indexentry{Red-shift}{97}
\indexentry{Photoemission}{97}
\indexentry{Phosphorescence}{97}
\indexentry{Excimers}{97}
\indexentry{COSMO}{99}
\indexentry{Born--von Karman}{100}
\indexentry{cluster model}{100}
\indexentry{MOPAC! geometric structure}{101}
\indexentry{MOPAC!electronic structure}{102}
\indexentry{MOPAC!programming policy}{102}
\indexentry{GMETRY! description}{103}
\indexentry{MOPAC!error messages}{105}
\indexentry{error messages}{105}
\indexentry{messages}{105}
\indexentry{MOPAC!criteria}{113}
\indexentry{SCFCRT}{113}
\indexentry{TOLERX}{113}
\indexentry{DELHOF}{113}
\indexentry{TOLERG}{113}
\indexentry{TOLERX}{113}
\indexentry{TOL2}{113}
\indexentry{TOLS1}{113}
\indexentry{heat of formation!criteria}{113}
\indexentry{keywords!debugging}{117}
\indexentry{bugs!locating}{118}
\indexentry{MOPAC!installing}{121}
\indexentry{command file!COMPILE}{121}
\indexentry{command file!MOPAC}{123}
\indexentry{command file!RMOPAC}{123}
\indexentry{petts@{\bf Petts, Dr. J.}}{123}
\indexentry{ESP!installing}{124}
\indexentry{SHUTDOWN}{124}
\indexentry{UNIX!on-line help}{124}
\indexentry{MOPAC!using}{125}
\indexentry{MOPAC!size of}{126}
\indexentry{subroutines!full list of}{127}
\indexentry{subroutines!calls in MOPAC}{129}
\indexentry{subroutines!description of}{137}
\indexentry{heat of formation!molecular standards}{147}
\indexentry{references!on G--DIIS}{149}
\indexentry{references!CI derivatives}{149}
\indexentry{references!eigenvector following}{149}
\indexentry{references!ESP}{149}
\indexentry{references!MNDO}{149}
\indexentry{references!MINDO/3}{150}
\indexentry{AM1!references}{150}
\indexentry{references!AM1}{150}
\indexentry{references!PM3}{150}
\indexentry{references!SHIFT}{151}
\indexentry{references!half-electron}{151}
\indexentry{references!Pulay's converger}{151}
\indexentry{references!pseudo-diagonalization}{151}
\indexentry{references!localization}{151}
\indexentry{references!diagonalization}{152}
\indexentry{references!MECI}{152}
\indexentry{references!BFGS method}{152}
\indexentry{references!polarizability}{152}
\indexentry{references!thermodynamics}{152}
\indexentry{references!SIGMA method}{152}
\indexentry{references!MO valency}{152}
\indexentry{references!bonds}{152}
\indexentry{references!transition state location}{152}
\indexentry{dipole moments!of ions}{152}
\indexentry{references!dipole moments of ions}{152}
\indexentry{references!polymers}{153}
Modified: Thu Jan 28 17:00:00 1993 GMT
Page accessed 3365 times since Sat Apr 17 22:31:06 1999 GMT