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Administrator • Overall errors in ∆H f are reduced by about 40% relative to AM1. • Little information exists regarding the limitations of PM3. This should be corrected naturally as results of PM3 calculations are reported. • The barrier to rotation in formamide is practically non-existent. In part, this can be corrected by the use of the MMOK option. The MMOK option is used by default in CS MOPAC. For more information about MMOK see the online MOPAC Manual. MNDO-d Applicability and Limitations MNDO-d (Modified Neglect of Differential Overlap with d-Orbitals) may be applied to the elements shaded in the table below: • GREENF (Green’s Function) • TOM (Miertus-Scirocco-Tomasi self-consistent reaction field model for solvation) Using Keywords Selecting parameters for a MOPAC approximation automatically inserts keywords in a window on the General tab of the MOPAC Interface. You can edit these keywords or use additional keywords to perform other calculations or save information to the *.out file. CAUTION Use the automatic keywords unless you are an advanced MOPAC user. Changing the keywords may give unreliable results. For a complete list of keywords see the MOPAC online manual. Automatic Keywords The following contains keywords automatically sent to MOPAC and some additional keywords you can use to affect convergence. MNDO-d is a reformulation of MNDO with an extended basis set to include d-orbitals. This method may be applied to the elements shaded in the table below. Results obtained from MNDO-d are generally superior to those obtained from MNDO. The MNDO method should be used where it is necessary to compare or repeat calculations previously performed using MNDO. The following types of calculations, as indicated by MOPAC keywords, are incompatible with MNDO-d: • COSMO (Conductor-like Screening Model) solvation • POLAR (polarizability calculation) Keyword EF BFGS GEO-OK Description Automatically sent to MOPAC to specify the use of the Eigenvector Following (EF) minimizer. Prevents the automatic insertion of EF and restores the BFGS minimizer. Automatically sent to MOPAC to override checking of the Z-matrix. 166•MOPAC Computations CambridgeSoft Using Keywords
Keyword MMOK Description Automatically sent to MOPAC to specify Molecular Mechanics correction for amide bonds. Use the additional keyword NOMM to turn this keyword off. Additional Keywords Keywords that output the details of a particular computation are shown in the following table. Terms marked with an asterisk (*) appear in the *.out file. Keyword Data RMAX=n.nn The calculated/predicted energy change must be less than n.nn. The default is 4.0. ENPART FORCE All Energy Components* Zero Point Energy RMIN=n.nn PRECISE LET The calculated/predicted energy change must be more than n.n. The default value is 0.000. Runs the SCF calculations using a higher precision so that values do not fluctuate from run to run. Overrides safety checks to make the job run faster. FORCE Vibrational Frequencies * MECI Microstates used in MECI calculation * none HOMO/LUMO Energies * none Ionization Potential * none Symmetry * RECALC=5 Use this keyword if the optimization has trouble converging to a transition state. For descriptions of error messages reported by MOPAC see Chapter 11, pages 325–331, in the MOPAC manual. LOCALIZE VECTORS Print localized orbitals Print final eigenvectors (molecular orbital coefficients) BONDS Bond Order Matrix * ChemOffice 2005/Chem3D MOPAC Computations • 167 Using Keywords
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Q: IS IT OK TO COPY MY COLLEAGUE’
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A Guide to CambridgeSoft Manuals An
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Chapter 31: Changes and Audit Trail
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Administrator Tutorial 7: Docking M
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Administrator Connection Table . .
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CAMBRIDGESOFT ChemOffice Desktop to
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CHEMICAL The Merck Index Chemistry
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CHEMICAL Chemical Databases Referen
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CS Software Problem Report For fast
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