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).