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MO-Methoden: MOPAC-Beispiele (Z-Matrix) Ethanol

Liste der wichtigsten MOPAC-Keywords

(in englischer Original-Bezeichnung, Author: Dr. James J. P. Stewart)

Auswahl des Hamiltonian:

 AM1 MNDO MINDO/3 PM3

Ladung des Moleküls:

 CHARGE=n - CHARGE ON SYSTEM = n (e.g. NH4 => CHARGE=1)

Multiplizität:

 SINGLET - SINGLET STATE REQUIRED (C) DOUBLET - DOUBLET STATE REQUIRED (C) TRIPLET -
      TRIPLET STATE REQUIRED (C) BIRADICAL- SYSTEM HAS TWO UNPAIRED ELECTRONS (C) QUARTET - QUARTET
      STATE REQUIRED (C) QUINTET - QUINTET STATE REQUIRED (C)

Sonstige:

1SCF - DO ONE SCF AND THEN STOP (C) AUTOSYM - SYMMETRY TO BE IMPOSED AUTOMATICALLY (W)
      BONDS - PRINT FINAL BOND-ORDER MATRIX (O) C.I. - A MULTI-ELECTRON CONFIGURATION INTERACTION
      SPECIFIED (C) CIS - C.I. USES 1 ELECTRON EXCITATIONS ONLY (C) CISD - C.I. USES 1 AND 2
      ELECTRON EXCITATIONS (C) CISDT - C.I. USES 1, 2 AND 3 ELECTRON EXCITATIONS (C) DENSITY - PRINT
      FINAL DENSITY MATRIX (O) DFORCE - FORCE CALCULATION SPECIFIED, ALSO PRINT FORCE MATRIX (*) DFP
      - USE DAVIDON-FLETCHER-POWELL METHOD TO OPTIMIZE GEOMETRIES (W) DIPOLE - FIT THE ESP TO THE
      CALCULATED DIPOLE (C) DRC - DYNAMIC REACTION COORDINATE CALCULATION (C) ENPART - PARTITION
      ENERGY INTO COMPONENTS (O) ESP - ELECTROSTATIC POTENTIAL CALCULATION (C) ESR - CALCULATE RHF
      UNPAIRED SPIN DENSITY (O) EXCITED - OPTIMIZE FIRST EXCITED SINGLET STATE (C) FOCK - PRINT LAST
      FOCK MATRIX (O) FORCE - FORCE CALCULATION SPECIFIED (C) GEO-OK - OVERRIDE INTERATOMIC DISTANCE
      CHECK (W) GNORM=n.n- EXIT WHEN GRADIENT NORM DROPS BELOW n.n (W) GRADIENTS- PRINT ALL
      GRADIENTS (O) HYPERFINE- HYPERFINE COUPLING CONSTANTS TO BE CALCULATED (O) IRC - INTRINSIC
      REACTION COORDINATE CALCULATION (C) ITRY=n - SET LIMIT OF NUMBER OF SCF ITERATIONS TO n (W)
      LOCALIZE - PRINT LOCALIZED ORBITALS (O) MMOK - USE MOLECULAR MECHANICS CORRECTION TO CONH
      (peptide) BONDS (C) MODE=n - IN EF, FOLLOW HESSIAN MODE NO. n (C) MULLIK - PRINT THE MULLIKEN
      POPULATION ANALYSIS (O) OPEN - OPEN-SHELL RHF CALCULATION REQUESTED (C) PI - RESOLVE DENSITY
      MATRIX INTO SIGMA AND PI BONDS (O) POINT=n - NUMBER OF POINTS IN REACTION PATH (C) POINT1=n -
      NUMBER OF POINTS IN FIRST DIRECTION IN GRID CALCULATION (C) POINT2=n - NUMBER OF POINTS IN
      SECOND DIRECTION IN GRID CALCULATION (C) POLAR - CALCULATE FIRST, SECOND AND THIRD ORDER
      POLARIZABILITIES (C) PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES (W) PULAY - USE
      PULAY'S CONVERGER TO OBTAIN A SCF (W) SADDLE - OPTIMIZE TRANSITION STATE (C) SPIN -
      PRINT FINAL UHF SPIN MATRIX (O) STEP - STEP SIZE IN PATH (C) STEP1=n - STEP SIZE n FOR FIRST
      COORDINATE IN GRID CALCULATION (C) STEP2=n - STEP SIZE n FOR SECOND COORDINATE IN GRID
      CALCULATION (C) SYMMETRY - IMPOSE SYMMETRY CONDITIONS (additional Input lines)(C) T=n - A TIME
      OF n SECONDS REQUESTED (W) THERMO - PERFORM A THERMODYNAMICS CALCULATION (O) TS - USING EF
      ROUTINE FOR TS SEARCH (C) UHF - UNRESTRICTED HARTREE-FOCK CALCULATION (C) VECTORS - PRINT
      FINAL EIGENVECTORS (O) XYZ - DO ALL GEOMETRIC OPERATIONS IN CARTESIAN COORDINATES (W)

Die für die Berechnung ausgewählten Keywords werden durch Leerzeichen getrennt, in der ersten Zeile des Input-Files angegeben (max. 80 Zeichen pro Zeile, gemäß FORTRAN Brauch).

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