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Turn next line into keywords |
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Add another line of keywords |
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Read in data, then stop |
|
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Print final one-electron matrix |
|
|
Do one scf and then stop |
|
|
Read in ab-initio derivatives |
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|
Geometry must be in gaussian format |
|
|
In arc file, include ab-initio geometry |
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| ALLBONDS | Print final bond-order matrix, including bonds to hydrogen |
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Print all vectors (keywords vectors also needed) |
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Symmetry to be imposed automatically |
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| AUX | Output auxiliary information for use by other programs |
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Use the AM1 hamiltonian |
|
|
reduce bar length by a maximum of n.nn% |
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|
Solid is body-centered cubic (used by BZ) |
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Optimize geometries using bfgs procedure |
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Do a maximum of n big steps |
|
|
System has two unpaired electrons |
|
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Print final bond-order matrix |
|
|
Use Camp-King converger in SCF |
|
|
Print point-group character table |
|
|
A multi-electron configuration interaction specified |
|
|
Charge on system = n (e.g. NH4 = +1) |
|
|
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 |
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|
Print heat of formation calculated in COMPFG |
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Write details of the solvent accessible surface to a file |
|
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Madelung distance cutoff is n .nn Angstroms |
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Do a maximum of n steps |
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|
Print part of working in DCART |
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|
See EF code |
|
|
Minimum trust radius in a EF/TS calculation |
|
|
Debug option turned on |
|
|
DEBUGPULAY |
Print working in PULAY |
|
Density matrix output (channel 10) |
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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. |
|
|
Use Davidson-Fletcher-Powell method to optimize geometries |
|
|
Distance for interactions in fine grid in COSMO |
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|
Maximum stepsize in eigenvector following |
|
|
Doublet state required |
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|
Dynamic reaction coordinate calculation |
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Write restart files every n seconds |
|
|
Data are echoed back before calculation starts |
|
|
Use ef routine for minimum search |
|
| EIGEN | Print canonical eigenvectors instead of LMOs in MOZYME calculations |
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Print all eigenvalues in ITER |
|
|
Partition energy into components |
|
|
Dielectric constant in COSMO calculation |
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|
Electrostatic potential calculation |
|
|
Restart of electrostatic potential |
|
|
Calculate RHF spin density |
|
|
Optimize first excited singlet state |
|
|
Read parameters off disk |
|
|
An external electric field is to be used |
|
|
In RHF open and closed shell, force M.O. n to be filled |
|
|
Print details of geometry optimization |
|
|
Print details of working in FMAT |
|
|
Print last Fock matrix |
|
|
Print symmetrized Hessian in a FORCE calculation |
|
|
Force calculation specified |
|
|
Apply extra safety checks |
|
|
Override some safety checks |
|
|
Exit when gradient norm drops below n .n |
|
|
Print all gradients |
|
|
Generate unformatted file for graphics |
|
|
Generate formatted file for graphics suitable for Jmol and MOPETE. |
|
|
Options for calculating Hessian matrices in EF |
|
|
Heat of formation takes priority in DRC |
|
|
Hyperfine coupling constants to be calculated |
|
|
Make all coordinates internal coordinates |
|
|
Intrinsic reaction coordinate calculation |
|
|
Force matrix written to disk (channel 9 ) |
|
|
Print details of working in ITER |
|
|
Set limit of number of SCF iterations to n |
|
|
Mode of Hessian update in eigenvector following |
|
|
Excess kinetic energy added to DRC calculation |
|
|
Use Camp-King converger for SCF |
|
|
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 |
|
| LOG | Generate a log file |
|
Print details of MECI calculation |
|
|
Print Orozco-Luque electrostatic potentials for cross-section |
|
|
Print Orozco-Luque electrostatic potentials for Connolly surface |
|
|
Keyword for BZ |
|
|
Use specific microstates in the C.I. |
|
|
Minimize MEP minima in the plane defined |
|
|
Multiplier for Molecular Mechanics correction for 5 membered rings |
|
|
Exponent for Molecular Mechanics correction for 5 membered rings |
|
|
Apply Molecular Mechanics corrections to 5 membered rings |
|
|
Use molecular mechanics correction to CONH bonds |
|
|
Use the MNDO hamiltonian |
|
|
Use the MNDO-d hamiltonian |
|
|
In EF, follow Hessian mode no. n |
|
|
Print details of working in MOLDAT |
|
|
Print details of working in MOLSYM |
|
|
Use old MOPAC definition for 2nd and 3rd atoms |
|
|
In MECI, magnetic component of spin |
|
|
Print the Mulliken population analysis |
|
|
In excited state COSMO calculations, set the value of N**2 |
|
|
Minimize gradients using NLLSQ |
|
|
Do not use analytical C.I. derivatives |
|
|
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 |
|
|
In symmetry work, use supplied orientation |
|
|
Point-group symmetry set to C1 |
|
|
Do not use Thiel's FSTMIN technique |
|
|
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 RHF calculation requested |
|
|
Optimize all carbon atom coordinates |
|
|
Optimize all hydrogen atom coordinates |
|
|
Optimize all nitrogen atom coordinates |
|
|
Optimize all oxygen atom coordinates |
|
|
Optimize all sulfur atom coordinates |
|
| OPTB | <not implemented> |
| OPTR | <not implemented> |
|
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 s, p, and d 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 |
|
|
Complete semiempirical MEP calculation |
|
|
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 |
|
|
Criteria to be increased by 100 times |
|
| PRESSURE | Apply pressure or tension to a solid or polymer |
|
Print details of geometry optimization in EF |
|
|
Print interatomic distances |
|
|
MEP contour data output to <filename>.mep |
|
|
Use Pulay's converger to obtain a SCF |
|
|
Charges derived from Wang-Ford type AM1 MEP |
|
|
Quartet state required |
|
|
Quintet state required |
|
| RAPID | In MOZYME geometry optimizations, only use atoms being optimized in the SCF |
|
In EF, recalculate Hessian every n steps |
|
|
Default SCF criterion multiplied by n |
|
| 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 |
|
|
Extra keywords to be read from setup file |
|
|
Sextet state required |
|
|
a damping factor of n defined to start SCF |
|
|
Minimize gradients using SIGMA |
|
|
Singlet state required |
|
|
In BFGS optimization, use fixed step of length n .nn |
|
|
Multiplier used to scale MNDO charges |
|
|
Increase precision of symmetry angles |
|
|
Print final UHF spin matrix |
|
|
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 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 |
|
|
Perform a thermodynamics calculation |
|
|
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 |
|
|
Use reduced memory (may affect SCF convergence) |
|
|
Van der waals radius for atoms in COSMO, ESP, and PMEP defined by user |
|
|
Print final eigenvectors |
|
|
Supply the initial velocity vector in a DRC 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 |