|
Turn next line into keywords |
|
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Add another line of keywords |
|
|
Split a line of keywords or SETUP |
|
|
Read in data, then stop |
|
|
Print final one-electron matrix |
|
|
Do one scf and then stop |
|
| ADD-H | Add hydrogen atoms (intended for use with organic compounds) |
| A0 | Input geometry is in atomic units |
|
Read in ab-initio derivatives |
|
|
Geometry must be in Gaussian format |
|
|
Print the geometry in Gaussian format in the ARC file |
|
| ALLBONDS | Print final bond-order matrix, including bonds to hydrogen |
|
Print all vectors |
|
| ALT_A=A | In PDB files with alternative atoms, select atoms A |
| ANGSTROMS | Input geometry is in Angstroms |
|
Symmetry to be imposed automatically |
|
| AUX | Output auxiliary information for use by other programs |
|
Use the AM1 hamiltonian |
|
| BANANA | Generate localized molecular orbitals with hybrid orbitals for double bonds |
|
reduce bar length by a maximum of n.nn% |
|
|
Only even unit cells used (used by BZ) |
|
|
Do a maximum of n big steps |
|
|
System has two unpaired electrons |
|
| BFGS | Use the Flepo or BFGS geometry optimizer |
|
Print final bond-order matrix |
|
| BZ | Output data for Program BZ - analysis of the Brillouin Zones |
|
Use Camp-King converger in SCF |
|
|
Print point-group character table |
|
|
C.A.S.=n C.A.S=(n,m) |
Defines the size of a complete active space calculation in an INDO/S calculation |
|
C.I.D.=n C.I.D=(n,m) |
Defines the active space for double excitations in an INDO/S calculation |
|
A multi-electron configuration interaction specified |
|
| CHAINS(text) | In a protein, explicitely define the letters of chains. |
| CHECK | Report possible faults in input geometry |
|
Charge on system = n (e.g. NH4 = +1) |
|
| CHARGES | Print net charge on system, and all charges in the system |
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Print details of working in CHARST |
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|
C.I. uses 1 electron excitations only |
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|
C.I. uses 1 and electron excitations |
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|
C.I. uses 1, 2 and 3 electron excitations |
|
| COMPARE | Compare the geometries of two systems |
|
Print heat of formation calculated in COMPFG |
|
| COSCCH | Add in COSMO charge corrections |
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Write details of the solvent accessible surface to a file |
|
|
Madelung distance cutoff is n.nn Ångstroms. This can speed up the calculations (default: 30 Ångstroms) |
|
| CUTOFF=n.nn | In MOZYME, the interatomic distance where the NDDO approximation stops (default: 10 Ångstroms) |
| CUTOFS=n.nn | In MOZYME, the interatomic distance beyond which overlap integrals are ignored (default: 7 Ångstroms) |
|
Do a maximum of n steps |
|
| CVB | In MOZYME. add and remove specific bonds to allow a Lewis or PDB structure. |
| DAMP=n.nn | n MOZYME. damp SCF oscillations using a factor of n.nn |
| DATA=text | Input data set is re-defined to text |
|
Print part of working in DCART |
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See EF code |
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Minimum trust radius in a EF/TS calculation |
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|
Debug option turned on |
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Print working in PULAY |
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Density matrix output |
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Print final density matrix |
|
|
Print part of working in DERI1 |
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Print part of working in DERI2 |
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Print part of working in DERIT |
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Print part of working in DERIV |
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Print part of working in DERNVO |
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Force calculation specified, also print force matrix. |
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|
Use Davidson-Fletcher-Powell method to optimize geometries |
|
| DIPOLE | In animations graphs, replace ΔHf with dipole |
|
Distance for interactions in fine grid in COSMO |
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| DISP | Print the hydrogen bonding and dispersion contributions to the heat of formation |
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Maximum stepsize in eigenvector following |
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Doublet state required |
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Dynamic reaction coordinate calculation |
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Write restart files every n seconds |
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Data are echoed back before calculation starts |
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Use the EigenFollowing routine for geometry optimization |
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| EIGEN | Print canonical eigenvectors instead of LMOs in MOZYME calculations |
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Print all eigenvalues in ITER |
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Partition energy into components |
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|
Dielectric constant in COSMO calculation |
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|
Do not use. Use GRAPHF instead. |
|
| ESPGRID=n | Do not use. Use GRAPHF instead. |
|
Calculate RHF spin density |
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Optimize first excited singlet state |
|
|
Read parameters off disk |
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An external electric field is to be used |
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In RHF open and closed shell, force M.O. n to be filled |
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Print details of geometry optimization |
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Print details of working in FMAT |
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Print last Fock matrix |
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Print symmetrized Hessian in a FORCE calculation |
|
|
Calculate vibrational frequencies |
|
|
Override some safety checks |
|
| GEO_DAT=<text> | Read in geometry from the file <text> |
| GEO_REF=<text> | Read in a second geometry from the file <text> |
|
Exit when gradient norm drops below n .n kcal/mol/Angstrom |
|
|
Print all gradients |
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|
Generate unformatted file for graphics |
|
|
Generate formatted file for graphics suitable for Jmol |
|
| HCORE | Print all parameters used, the one-electron matrix, and two-electron integrals |
| HESSIAN | Print Hessian from geometry optimization |
|
Options for calculating Hessian matrices in EF |
|
|
Heat of formation takes priority in DRC |
|
| HTML | Write a web-page for displaying and editing a protein |
|
Hyperfine coupling constants to be calculated |
|
| INDO | Use the INDO/S method |
|
Make all coordinates internal coordinates |
|
| INVERT | Reverse all optimization flags |
| IONIZE | Do not use - use SITE=(IONIZE) instead |
|
Intrinsic reaction coordinate calculation |
|
|
Force matrix written to disk (channel 9 ) |
|
|
Print details of working in ITER |
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|
Set limit of number of SCF iterations to n |
|
|
Mode of Hessian update in eigenvector following |
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|
Excess kinetic energy added to DRC calculation |
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|
Use Camp-King converger for SCF |
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Print expanded output |
|
| LBFGS | Use the low-memory version of the BFGS optimizer |
|
Override certain safety checks |
|
| LEWIS | Print the Lewis structure |
|
Print details of line minimization |
|
|
Print localized orbitals. These are also called Natural Bond Orbitals or NBO |
|
| LOCATE-TS | Given reactants and products, locate the transition state connecting them |
| LOG | Generate a log file |
| MAXCI=n | Use a maximum of n microstates in an INDO/S calculation |
|
Print details of MECI calculation |
|
| METAL=(a[,b[,c[...]]]) | Make specified atoms 100% ionic |
|
Use specific microstates in the C.I. |
|
| MINI | Reduce the size of the output by only printing specified atoms |
|
Minimize MEP minima in the plane defined |
|
|
Use molecular mechanics correction to CONH bonds |
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|
Use the MNDO hamiltonian |
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|
Use the MNDO-d hamiltonian |
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|
In EF, follow Hessian mode no. n |
|
| MOL_QMMM | Incorporate environmental effects in the QM/MM approach |
|
Print details of working in MOLDAT |
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Print details of working in MOLSYM |
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Use old MOPAC definition for 2nd and 3rd atoms |
|
| MOZYME | Use the Localized Molecular Orbital method to speed up the SCF |
| MRCI | Use multi-reference configuration interaction in INDO/S calculations |
|
In MECI, magnetic component of spin |
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Print the Mulliken population analysis |
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|
In excited state COSMO calculations, set the value of N**2 |
|
| NEWPDB | Generate the modern PDB labels for hydrogen atoms. |
|
Minimize gradients using NLLSQ |
|
|
Do not use analytical C.I. derivatives |
|
| NOCOMMENTS | Ignore all lines except ATOM, HETATM, and TER in PDB files |
| NOGPU | Do not use GPU acceleration |
|
Suppress log file trail, where possible |
|
|
Do not use molecular mechanics correction to CONH bonds |
|
|
NONET state required |
|
|
Do not use Newton-Raphson method in EF |
|
|
Do not optimize the coordinates of all atoms of type X |
|
|
In symmetry work, FORCE calculations, and when GEO_REF is used, use the supplied orientation |
|
|
Suppress the default re-sequencing of atoms to the PDB sequence |
|
| NOSWAP | Do not allow atom swapping when GEO_REF is used |
|
Point-group symmetry set to C1 |
|
|
Do not put "TER"s in PDB files |
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|
Do not use Thiel's FSTMIN technique |
|
|
Remove any text from atom symbols |
|
|
Do not print Cartesian coordinates |
|
|
Sets number of geometric segments in COSMO |
|
|
Number of surfaces in an ESP calculation |
|
|
Octet state required |
|
|
In COSMO, use the old Solvent Accessible Surface calculation |
|
|
Read initial density matrix off disk |
|
|
Use the old fundamental physical constants |
|
|
Previous geometry to be used |
|
|
In TS, minimum allowed overlap of eigenvectors |
|
|
Open-shell UHF or RHF calculation requested |
|
|
Optimize the coordinates of all atoms of type X |
|
| OPT(text=n.nn) | Optimize coordinates of all atoms within n.nn Ångstroms of atoms labeled "text" |
| OUTPUT | Reduce the amount of output (useful for large systems) |
|
An applied pressure of n.nn Newtons/m2 to be used |
|
| PDB |
Input geometry is in protein data bank format |
| PDB=(text) |
User defined chemical symbols in protein data base |
| PDBOUT |
Output geometry in pdb format |
|
C.I. involves paired excitations only |
|
|
Resolve density matrix into σ, π, and δ components |
|
| pKa | Print the pKa for ionizable hydrogen atoms attached to oxygen atoms |
|
Monitor convergence of density matrix in ITER |
|
|
Use the MNDO-PM3 Hamiltonian |
|
|
Use the PM6 Hamiltonian |
|
| PM6-D3 | Use the PM6 Hamiltonian with Grimme's corrections for dispersion |
| PM6-DH+ | Use the PM6 Hamiltonian with corrections for dispersion and hydrogen-bonding |
| PM6-DH2 | Use the PM6 Hamiltonian with corrections for dispersion and hydrogen-bonding |
| PM6-DH2X | Use PM6 with corrections for dispersion and hydrogen and halogen bonding |
| PM6-D3H4 | Use PM6 with Řezáč and Hobza's D3H4 correction |
| PM6-D3H4X | Use PM6 with Brahmkshatriya, et al.'s D3H4X correction |
|
Complete semiempirical MEP calculation |
|
| Use the PM7 Hamiltonian | |
| PM7-TS | Use the PM7-TS Hamiltonian (only for barrier heights) |
|
Complete semiempirical MEP in a plane to be defined |
|
|
Number of points in reaction path |
|
|
Number of points in first direction in grid calculation |
|
|
Number of points in second direction in grid calculation |
|
|
Calculate first, second and third order polarizabilities |
|
|
In ESP, write out electrostatic potential to unit 21 |
|
|
Print details of working in POWSQ |
|
|
More stringent criteria are used |
|
| PRESSURE | Apply pressure or tension to a solid or polymer |
|
Print details of geometry optimization in EF |
|
| PRTCHAR | Print charges in ARC file |
|
Print interatomic distances |
|
|
MEP contour data output to <filename>.mep |
|
| PRTXYZ | Print Cartesian coordinates |
|
Use Pulay's converger to obtain a SCF |
|
| QMMM | Incorporate environmental effects in the QM/MM approach |
|
Charges derived from Wang-Ford type AM1 MEP |
|
|
Quartet state required |
|
|
Quintet state required |
|
| RABBIT | Generate localized molecular orbitals with hybrid orbitals for double bonds |
| RAMA | Print Ramachandra angles for the residues in a protein |
| RAPID | In MOZYME geometry optimizations, only use atoms being optimized in the SCF |
|
In EF, recalculate Hessian every n steps |
|
| RE-LOCAL, RE-LOCAL=n | During and at end of MOZYME calculation, re-localize the LMOs |
|
Default SCF criterion multiplied by n |
|
| REORTHOG | In MOZYME, re-orthogonalize LMO's each 10 SCF calculations. |
| RESEQ | Re-arrange the atoms to match the PDB convention |
| RESIDUES | Label each atom in a polypeptide with the amino acid residue |
|
Calculation restarted |
|
| RHF | Use Restricted Hartree-Fock methods |
| RM1 | Use the RM1 Hamiltonian |
|
In TS, maximum allowed ratio for energy change |
|
|
In TS, minimum allowed ratio for energy change |
|
|
Root n to be optimized in a C.I. calculation |
|
|
In EF, scale p-RFO to trust radius |
|
|
Effective radius of solvent in COSMO |
|
|
Optimize transition state |
|
|
Scaling factor for van der waals distance in ESP |
|
|
Default SCF criterion replaced by the value supplied |
|
|
Increment between layers in ESP |
|
|
Septet state required |
|
| SETPI | In MOZYME, some π bonds are explicitly set by the user |
|
Extra keywords to be read from setup file |
|
|
Sextet state required |
|
|
a damping factor of n defined to start SCF |
|
| SHUT <file> | Send a command to MOPAC to make a restart and density file, then stop. |
|
Minimize gradients using SIGMA |
|
|
Singlet state required |
|
| SITE=(text) | Define ionization state of residues in proteins |
|
In L-BFGS optimization, use fixed step of length n .nn |
|
|
Multiplier used to scale MNDO charges |
|
| SMOOTH | In a GRID calculation, remove artifacts caused by the order in which points are calculated |
|
Increase precision of symmetry angles |
|
| SPARKLE | Use sparkles instead of atoms with basis sets |
|
Print final UHF spin matrix |
|
| START_RES(text) | Define starting residue numbers in a protein, if different from the default |
|
Calculate Polarizability using electric fields |
|
|
Step size in path |
|
|
Step size n for first coordinate in grid calculation |
|
|
Step size n for second coordinate in grid calculation |
|
|
Deorthogonalize orbitals in STO-3G basis |
|
|
Print Schüürmann and Fukui superdelocalizabilities |
|
|
Output a file for use by Tripos's SYBYL program |
|
|
Average symmetry equivalent ESP charges |
|
|
Print characters of eigenvectors and print number of I.R.s |
|
|
Print details of working in subroutine SYMTRZ. |
|
|
Impose symmetry conditions |
|
|
A time of n seconds requested |
|
| TDIP | Output the transition-dipole moments between excited states in an INDO/S calculation |
|
Perform a thermodynamics calculation |
|
| THREADS=n | Set the number of threads to be used in parallelization to n |
|
Print times of various stages |
|
|
Time takes priority in DRC |
|
|
The system is a transition state (used in thermodynamics calculation) |
|
|
Triplet state required |
|
|
Using EF routine for TS search |
|
|
Use the Unrestricted Hartree-Fock method |
|
|
Van der waals radius for atoms in COSMO defined by user |
|
| VDWM(text) | Van der waals radius for atoms in MOZYME defined by user |
|
Print final vectors |
|
|
Supply the initial velocity vector in a DRC calculation |
|
| WRTCI=n | Output a maximum of n excited states in an INDO/S calculation |
| WRTCONF=n.nn | Print the CI coefficients of all electron configurations with coefficients greater than n.nn. in an INDO/S calculation |
|
Use Williams surface |
|
|
Geometry changes take priority in DRC |
|
| XENO | Allow non-standard residues in proteins to be labeled. |
|
Do all geometric operations in Cartesian coordinates |
|
| Z=n | Number of mers in a cluster |
| ZERO | Allow residue numbers to include zero |